2-(2-chloroacetamido)-N-[2-(4-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 231851
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: c1(c(NC(=O)CCl)cccc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C18H19ClN2O3/c1-24-14-8-6-13(7-9-14)10-11-20-18(23)15-4-2-3-5-16(15)21-17(22)12-19/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: QFIYKRLCVJPLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-[2-(4-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-[2-(4-methoxyphenyl)ethyl]benzamide
• Synonyms: 2-(2-Chloro-acetylamino)-N-[2-(4-methoxy-phenyl)-ethyl]-benzamide

Database IDs

• MDL Number: MFCD04614032
• PubChem SID: 164287761
• PubChem CID: 3732881

CALCULATED PROPERTIES

• Acid pKa: 12.131749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3280792
• LogD (pH = 7.4): 3.3280718
• Log P: 3.3280795
• Molar Refractivity: 95.4801 cm^3
• Polarizability: 35.67559 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%