4-(2-chloroacetamido)-N,N-diethylbenzamide

• ChemBase ID: 234573
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)N(CC)CC
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC
• InChI: InChI=1S/C13H17ClN2O2/c1-3-16(4-2)13(18)10-5-7-11(8-6-10)15-12(17)9-14/h5-8H,3-4,9H2,1-2H3,(H,15,17)
• InChIKey: ZNPSXTYXYLPVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-N,N-diethylbenzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)-N,N-diethylbenzamide
• Synonyms: 4-[(chloroacetyl)amino]-N,N-diethylbenzamide

Database IDs

• MDL Number: MFCD05273650
• PubChem SID: 164290483
• PubChem CID: 2110937

CALCULATED PROPERTIES

• Acid pKa: 12.959393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7599077
• LogD (pH = 7.4): 1.7599071
• Log P: 1.7599083
• Molar Refractivity: 74.0432 cm^3
• Polarizability: 27.25806 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%