3-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-(4-methylbenzamido)benzamide

• ChemBase ID: 5228
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: N(O)C(=O)c1ccc(cc1)c1cc(cc(c1)C(=O)N(C)C)NC(=O)c1ccc(cc1)C
• Canonical SMILES: ONC(=O)c1ccc(cc1)c1cc(NC(=O)c2ccc(cc2)C)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)
• InChIKey: DOPFUKKMSDUVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-(4-methylbenzamido)benzamide
• IUPAC Traditional name: 3-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-(4-methylbenzamido)benzamide
• Synonyms: 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE

Database IDs

• PubChem SID: 160968657; 99444057
• PubChem CID: 5287979

CALCULATED PROPERTIES

JChem

• Log P: 3.3712285
• Molar Refractivity: 121.4837 cm^3
• Polarizability: 45.605564 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.614163
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.371195
• LogD (pH = 7.4): 3.3686035

ALOGPS 2.1

• LOG S: -5.29
• Solubility (Water): 2.15e-03 g/l
• Log P: 3.03

DETAILS

DrugBank - DB07586

Drug information: experimental