5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide

• ChemBase ID: 84686
• Molecular Formular: C17H17ClN2O5
• Molecular Mass: 364.78028
• Monoisotopic Mass: 364.08259933
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)C(=O)NCCc1cc(c(cc1)OC)OC)[O-]
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1OC
• InChI: InChI=1S/C17H17ClN2O5/c1-24-15-6-3-11(9-16(15)25-2)7-8-19-17(21)13-10-12(18)4-5-14(13)20(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
• InChIKey: HKVSISQEBLLWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide
• IUPAC Traditional name: 5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide
• Synonyms: N1-(3,4-dimethoxyphenethyl)-5-chloro-2-nitrobenzamide

Database IDs

• MDL Number: MFCD00816996
• PubChem SID: 162071802
• PubChem CID: 1358890

CALCULATED PROPERTIES

• Acid pKa: 12.291171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2893827
• LogD (pH = 7.4): 3.289378
• Log P: 3.289383
• Molar Refractivity: 94.4566 cm^3
• Polarizability: 35.305965 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true