ethyl {[2-(cyclohexylcarbamoyl)phenyl]carbamoyl}formate

• ChemBase ID: 81437
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N(c1c(cccc1)C(=O)NC1CCCCC1)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H22N2O4/c1-2-23-17(22)16(21)19-14-11-7-6-10-13(14)15(20)18-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)
• InChIKey: LXQYOJGYVQYPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl {[2-(cyclohexylcarbamoyl)phenyl]carbamoyl}formate
• IUPAC Traditional name: ethyl {[2-(cyclohexylcarbamoyl)phenyl]carbamoyl}formate
• Synonyms: ethyl 2-{2-[(cyclohexylamino)carbonyl]anilino}-2-oxoacetate

Database IDs

• MDL Number: MFCD00663588
• PubChem SID: 162068556
• PubChem CID: 2777329

CALCULATED PROPERTIES

• Acid pKa: 9.996262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4301589
• LogD (pH = 7.4): 3.4291284
• Log P: 3.4301727
• Molar Refractivity: 87.2229 cm^3
• Polarizability: 32.844917 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true