N-(3-amino-4-chlorophenyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 23140
• Molecular Formular: C16H17ClN2O4
• Molecular Mass: 336.77018
• Monoisotopic Mass: 336.08768471
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C16H17ClN2O4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,18H2,1-3H3,(H,19,20)
• InChIKey: HRHYABUOBRPWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-3,4,5-trimethoxybenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-3,4,5-trimethoxybenzamide

Database IDs

• MDL Number: MFCD09046707
• PubChem SID: 160986447
• PubChem CID: 16774328

CALCULATED PROPERTIES

• Acid pKa: 12.449595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.36703
• LogD (pH = 7.4): 2.3672292
• Log P: 2.3672357
• Molar Refractivity: 90.4863 cm^3
• Polarizability: 33.550552 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false