ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate

• ChemBase ID: 58895
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(Nc1ccc(C(=O)OCC)cc1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H22N2O3/c1-2-21-15(19)12-8-10-14(11-9-12)18-16(20)17-13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,17,18,20)
• InChIKey: RTTJNTGJMIGJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate
• Synonyms: Ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate

Database IDs

• MDL Number: MFCD01472406
• PubChem SID: 162063658
• PubChem CID: 855001

CALCULATED PROPERTIES

• Acid pKa: 12.772829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.260642
• LogD (pH = 7.4): 3.2606404
• Log P: 3.260642
• Molar Refractivity: 82.2825 cm^3
• Polarizability: 31.090414 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%