N-[4-(2-chloroacetamido)-2,5-diethoxyphenyl]benzamide

• ChemBase ID: 251776
• Molecular Formular: C19H21ClN2O4
• Molecular Mass: 376.83404
• Monoisotopic Mass: 376.11898484
• SMILES: C(=O)(Nc1cc(c(cc1OCC)NC(=O)CCl)OCC)c1ccccc1
• Canonical SMILES: CCOc1cc(NC(=O)CCl)c(cc1NC(=O)c1ccccc1)OCC
• InChI: InChI=1S/C19H21ClN2O4/c1-3-25-16-11-15(22-19(24)13-8-6-5-7-9-13)17(26-4-2)10-14(16)21-18(23)12-20/h5-11H,3-4,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: XJWNMUZWBARGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetamido)-2,5-diethoxyphenyl]benzamide
• IUPAC Traditional name: N-[4-(2-chloroacetamido)-2,5-diethoxyphenyl]benzamide
• Synonyms: N-{4-[(chloroacetyl)amino]-2,5-diethoxyphenyl}benzamide

Database IDs

• MDL Number: MFCD00860376
• PubChem SID: 164307686
• PubChem CID: 1051985

CALCULATED PROPERTIES

• Acid pKa: 10.59223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2384548
• LogD (pH = 7.4): 3.2381933
• Log P: 3.2384582
• Molar Refractivity: 103.6313 cm^3
• Polarizability: 38.390892 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%