(2E,8E)-Piperamide-C9:2 (CHEM031993)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:04:13 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031993
Identification
Common Name(2E,8E)-Piperamide-C9:2
ClassSmall Molecule
Description(2E,8E)-Piperamide-C9:2 is found in herbs and spices. (2E,8E)-Piperamide-C9:2 is a constituent of pepper fruits (Piper nigrum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]pyrrolidine, 9ciHMDB
1-[9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidineHMDB
9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid pyrrolidideHMDB
Brachyamide bHMDB
Piperamide-C9:2 (2E,8E)HMDB
Chemical FormulaC20H25NO3
Average Molecular Mass327.417 g/mol
Monoisotopic Mass327.183 g/mol
CAS Registry Number117137-67-4
IUPAC Name(2E,8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one
Traditional Name(2E,8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one
SMILESO=C(\C=C\CCCC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1
InChI IdentifierInChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5-,10-6+
InChI KeyBYKNKNBUHGFXQF-VTBWALSUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • N-acylpyrrolidine
  • Styrene
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0046 g/LALOGPS
logP4.49ALOGPS
logP4.11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.71 m³·mol⁻¹ChemAxon
Polarizability37.65 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-3920000000-2cc4c58210a6a515b060Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3129000000-75276aec8e22abe871d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9873000000-99fd950b035b5635d155Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9110000000-7330f79e6579d4baa229Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1019000000-266d0c3f83e53dd2cc6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9177000000-c5bec6a8562f15b011a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9120000000-1770d2b3fcee52432715Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-19238fc95af35a75efe6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1029000000-5723029791c5b7f160d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-2965000000-b49bd4ef353bd8fe1867Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0039000000-d7a06347a448e1d90f7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-7295000000-a53f4b9e30599cba77e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9320000000-5132b65488ab16ad3732Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038645
FooDB IDFDB018040
Phenol Explorer IDNot Available
KNApSAcK IDC00055285
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777279
ChEBI ID169098
PubChem Compound ID131752411
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.