2-({3-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 23672
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(C(=O)NCCOC)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-25-10-9-19-16(21)12-5-4-6-13(11-12)20-17(22)14-7-2-3-8-15(14)18(23)24/h4-6,11,14-15H,2-3,7-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: ZYDXPDMDBNDDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-({3-[(2-methoxyethyl)carbamoyl]phenyl}carbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(3-{[(2-Methoxyethyl)amino]carbonyl}anilino)-carbonyl]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09452929
• PubChem SID: 160986979
• PubChem CID: 17218968

CALCULATED PROPERTIES

• Acid pKa: 3.9129055
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.01872153
• LogD (pH = 7.4): -1.632336
• Log P: 1.5745437
• Molar Refractivity: 93.3817 cm^3
• Polarizability: 35.15825 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false