2-{[3-(diethylcarbamoyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23596
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)c1ccccc1C(=O)O)CC
• InChI: InChI=1S/C19H20N2O4/c1-3-21(4-2)18(23)13-8-7-9-14(12-13)20-17(22)15-10-5-6-11-16(15)19(24)25/h5-12H,3-4H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: WYROCURWOBTUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(diethylcarbamoyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(diethylcarbamoyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({3-[(Diethylamino)carbonyl]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09434623
• PubChem SID: 160986903
• PubChem CID: 17194492

CALCULATED PROPERTIES

• Acid pKa: 2.9104836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19072606
• LogD (pH = 7.4): -0.7501302
• Log P: 2.7343218
• Molar Refractivity: 97.2167 cm^3
• Polarizability: 35.476597 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false