Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(2-methoxyphenyl)azo]-3-oxo- (CHEM015217)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:46:11 UTC
Update Date2026-04-17 19:20:01 UTC
Accession NumberCHEM015217
Identification
Common NameButanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-2-[(2-methoxyphenyl)azo]-3-oxo-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(2-Hydroxy-1H-1,3-benzodiazol-6-yl)-2-[2-(2-methoxyphenyl)diazen-1-yl]-3-oxobutanimidateGenerator
Chemical FormulaC18H17N5O4
Average Molecular Mass367.365 g/mol
Monoisotopic Mass367.128 g/mol
CAS Registry Number82199-12-0
IUPAC NameN-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-2-[2-(2-methoxyphenyl)diazen-1-yl]-3-oxobutanimidic acid
Traditional NameN-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-2-[2-(2-methoxyphenyl)diazen-1-yl]-3-oxobutanimidic acid
SMILESCOC1=CC=CC=C1N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2
InChI IdentifierInChI=1S/C18H17N5O4/c1-10(24)16(23-22-13-5-3-4-6-15(13)27-2)17(25)19-11-7-8-12-14(9-11)21-18(26)20-12/h3-9,16H,1-2H3,(H,19,25)(H2,20,21,26)
InChI KeyBWCSCOGVOJAQRL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Benzimidazole
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • N-arylamide
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Azo compound
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Urea
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • 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 Solubility0.048 g/LALOGPS
logP3.32ALOGPS
logP2.26ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)3.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area132.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity100.06 m³·mol⁻¹ChemAxon
Polarizability37.22 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fr2-0916000000-f2b34cb6f75ef3fc9ff2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2901000000-361d3569b3777e06e80bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-1900000000-a78669bf4870a3b5afaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xu-0935000000-92cfd43ec8d93b3efdbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0097-1923000000-bf4d5b13c81645922d8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-4920000000-804701aa6117bf095f72Spectrum
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 ID174265
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available