N-[4-(aminocarbonyl)phenyl]-4-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]benzamide (CHEM045555)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:26:17 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045555
Identification
Common NameN-[4-(aminocarbonyl)phenyl]-4-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]benzamide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
P.Y. 181MeSH
N-(4-Carbamoylphenyl)-4-(2-{1-[(2-hydroxy-1H-1,3-benzodiazol-6-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)benzene-1-carboximidateGenerator
Chemical FormulaC25H21N7O5
Average Molecular Mass499.487 g/mol
Monoisotopic Mass499.160 g/mol
CAS Registry Number74441-05-7
IUPAC NameN-(4-carbamoylphenyl)-4-(2-{1-[(2-hydroxy-1H-1,3-benzodiazol-6-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)benzene-1-carboximidic acid
Traditional NameN-(4-carbamoylphenyl)-4-(2-{1-[(2-hydroxy-3H-1,3-benzodiazol-5-yl)-C-hydroxycarbonimidoyl]-2-oxopropyl}diazen-1-yl)benzenecarboximidic acid
SMILESCC(=O)C(N=NC1=CC=C(C=C1)C(O)=NC1=CC=C(C=C1)C(N)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2
InChI IdentifierInChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)
InChI KeyPXMLTVJEYHGPEH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Benzamide
  • Benzimidazole
  • Benzoic acid or derivatives
  • Benzoyl
  • N-arylamide
  • Fatty amide
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Urea
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Azo compound
  • Ketone
  • Carboxamide group
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen 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 Solubility0.012 g/LALOGPS
logP3.31ALOGPS
logP3.03ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.42ChemAxon
pKa (Strongest Basic)3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area198.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity138.97 m³·mol⁻¹ChemAxon
Polarizability51.97 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f8a-0821940000-6078bb0ea2ce02a580e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0902200000-e5ef4fdf3011dd655e1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-c70769e34b3918853d34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0093700000-6d0441d00db4ea11b107Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05gj-2797800000-09df3737c9ac04bd5df1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-6920000000-5b4ad1e0b124b8a8f760Spectrum
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 ID166444
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available