Butanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo- (CHEM043110)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-06-03 10:36:32 UTC
Update Date2026-08-29 08:14:32 UTC
Accession NumberCHEM043110
Identification
Common NameButanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo-
ClassSmall Molecule
DescriptionButanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo- is an organic compound with the formula C18H18N4O6 and an average molecular weight of 386.36 g/mol. Butanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo- belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this compound is oral.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-[2-(2-Methoxy-5-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidateGenerator
Chemical FormulaC18H18N4O6
Average Molecular Mass386.364 g/mol
Monoisotopic Mass386.123 g/mol
CAS Registry Number80675-49-6
IUPAC Name2-[(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
Traditional Name2-[2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid
SMILESCOC1=CC=CC=C1N=C(O)C(N=NC1=C(OC)C=CC(=C1)N(=O)=O)C(C)=O
InChI IdentifierInChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-10-12(22(25)26)8-9-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)
InChI KeyOQWQAIRBZGBTBN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid
  • Aryl thioether
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Thiophenol ether
  • Alkylarylthioether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Thioether
  • Azacycle
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.015 g/LALOGPS
logP3.25ALOGPS
logP3.88ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)-0.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area138.66 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity103.48 m³·mol⁻¹ChemAxon
Polarizability37.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0709000000-14bc1889f32bfd735198Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0912000000-132ff0bed7a8445637a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-6900000000-2be243439f495feb6464Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-6f16cb3c11cfb6f10974Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0937000000-92dd181ab6c6aa1044a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-4900000000-010ba89b141361dc7b93Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID102295954
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available