2-[({2-[(dimethylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase ID: 225733
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(Cc1c(NC(=O)Cc2c(C(=O)O)cccc2)cccc1)N(C)C
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H20N2O4/c1-21(2)18(23)12-14-8-4-6-10-16(14)20-17(22)11-13-7-3-5-9-15(13)19(24)25/h3-10H,11-12H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: OUEFLWLVXOVFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[(dimethylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[({2-[(dimethylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid

Database IDs

• PubChem SID: 164281643
• PubChem CID: 71753509

CALCULATED PROPERTIES

• Acid pKa: 3.8516004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32866004
• LogD (pH = 7.4): -1.2568871
• Log P: 1.9810367
• Molar Refractivity: 95.8223 cm^3
• Polarizability: 35.707813 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds