2-{[4-(dipropylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 23679
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(C(=O)N(CCC)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)NC(=O)C1CCCCC1C(=O)O)CCC
• InChI: InChI=1S/C21H30N2O4/c1-3-13-23(14-4-2)20(25)15-9-11-16(12-10-15)22-19(24)17-7-5-6-8-18(17)21(26)27/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: JAECRSGGHKIPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(dipropylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-{[4-(dipropylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• Synonyms: 2-({4-[(Dipropylamino)carbonyl]anilino}carbonyl)-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09436229
• PubChem SID: 160986986
• PubChem CID: 17196151

CALCULATED PROPERTIES

• Acid pKa: 4.058226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1501024
• LogD (pH = 7.4): 0.47907567
• Log P: 3.603856
• Molar Refractivity: 105.7801 cm^3
• Polarizability: 39.93727 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false