Butanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo- (CHEM013237)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:23 UTC
Update Date2016-11-09 01:14:44 UTC
Accession NumberCHEM013237
Identification
Common NameButanamide, 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Pigment yellow 74MeSH
2-((2-Methoxy-4-nitrophenyl)azo)-N-(2-methoxyphenyl)-3-oxobutanamideMeSH
PY74 dyeMeSH
Color index 11741MeSH
2-[2-(2-Methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidateGenerator
Chemical FormulaC18H18N4O6
Average Molecular Mass386.364 g/mol
Monoisotopic Mass386.123 g/mol
CAS Registry Number6358-31-2
IUPAC Name2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid
Traditional Name2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid
SMILESCOC1=CC=CC=C1N=C(O)C(N=NC1=C(OC)C=C(C=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)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)
InChI KeyZTISORAUJJGACZ-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
  • Nitrophenyl ether
  • Nitrobenzene
  • Methoxyaniline
  • Anilide
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Phenol ether
  • N-arylamide
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Fatty amide
  • 1,3-dicarbonyl compound
  • Benzenoid
  • Fatty acyl
  • Azo compound
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • C-nitro compound
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Ether
  • Organic zwitterion
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.24ALOGPS
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
Polarizability37.45 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-0912000000-9cda2921d3a424bcad9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-6900000000-59ecf1237a78d2d3ac13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-6f16cb3c11cfb6f10974Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0749000000-f899da7558d9f3bd5375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3910000000-e6a8d657842b1d07c083Spectrum
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 ID22829
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available