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

• ChemBase ID: 251783
• Molecular Formular: C17H17ClN2O4
• Molecular Mass: 348.78088
• Monoisotopic Mass: 348.08768471
• SMILES: C(=O)(Nc1cc(c(cc1OC)NC(=O)CCl)OC)c1ccccc1
• Canonical SMILES: ClCC(=O)Nc1cc(OC)c(cc1OC)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H17ClN2O4/c1-23-14-9-13(20-17(22)11-6-4-3-5-7-11)15(24-2)8-12(14)19-16(21)10-18/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: RQWIUDDMUHTLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01252281
• PubChem SID: 164307693
• PubChem CID: 9533893

CALCULATED PROPERTIES

• Acid pKa: 10.6102915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5248392
• LogD (pH = 7.4): 2.524588
• Log P: 2.5248423
• Molar Refractivity: 94.1341 cm^3
• Polarizability: 34.725185 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%