4-(2-chloroacetamido)-N-cyclopentylbenzamide

• ChemBase ID: 27066
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: C(=O)(NC1CCCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C14H17ClN2O2/c15-9-13(18)16-12-7-5-10(6-8-12)14(19)17-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,18)(H,17,19)
• InChIKey: INHMORNABGFORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)-N-cyclopentylbenzamide
• Synonyms: 4-[(Chloroacetyl)amino]-N-cyclopentylbenzamide

Database IDs

• MDL Number: MFCD08593590
• PubChem SID: 160990373
• PubChem CID: 16640624

CALCULATED PROPERTIES

• Acid pKa: 12.961837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.177317
• LogD (pH = 7.4): 2.1773171
• Log P: 2.1773183
• Molar Refractivity: 76.0625 cm^3
• Polarizability: 28.374273 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false