2-chloro-N-cyclohexyl-N-[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]acetamide

• ChemBase ID: 62443
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: c1(CN(C(=O)CCl)C2CCCCC2)cc(=O)[nH]c2c1cccc2
• Canonical SMILES: ClCC(=O)N(C1CCCCC1)Cc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21ClN2O2/c19-11-18(23)21(14-6-2-1-3-7-14)12-13-10-17(22)20-16-9-5-4-8-15(13)16/h4-5,8-10,14H,1-3,6-7,11-12H2,(H,20,22)
• InChIKey: MJTLEXTUBSECJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]acetamide
• Synonyms: 2-Chloro-N-cyclohexyl-N-(2-oxo-1,2-dihydro-quinolin-4-ylmethyl)-acetamide

Database IDs

• MDL Number: MFCD08899135
• PubChem SID: 162028182
• PubChem CID: 18524467

CALCULATED PROPERTIES

• Acid pKa: 13.76054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.888021
• LogD (pH = 7.4): 2.8880208
• Log P: 2.888021
• Molar Refractivity: 93.1013 cm^3
• Polarizability: 35.031883 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false