2-[(4-chlorophenyl)formamido]-N-(2-hydroxy-1-phenylethyl)acetamide

• ChemBase ID: 41668
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C(=O)(NCC(=O)NC(c1ccccc1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC(c1ccccc1)NC(=O)CNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClN2O3/c18-14-8-6-13(7-9-14)17(23)19-10-16(22)20-15(11-21)12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,19,23)(H,20,22)
• InChIKey: IWUOBWOOVYKYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]-N-(2-hydroxy-1-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]-N-(2-hydroxy-1-phenylethyl)acetamide
• Synonyms: 4-Chloro-N-{2-[(2-hydroxy-1-phenylethyl)amino]-2-oxoethyl}benzenecarboxamide

Database IDs

• MDL Number: MFCD01316092
• PubChem SID: 162046431
• PubChem CID: 2764061

CALCULATED PROPERTIES

• Acid pKa: 12.173102
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6404617
• LogD (pH = 7.4): 1.6404552
• Log P: 1.6404618
• Molar Refractivity: 88.2165 cm^3
• Polarizability: 33.84187 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%