N-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide hydrochloride

• ChemBase ID: 221835
• Molecular Formular: C20H25ClN2O5
• Molecular Mass: 408.8759
• Monoisotopic Mass: 408.14519959
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)NCC(c1cc2c(OCO2)cc1)N(C)C.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC(c1ccc2c(c1)OCO2)N(C)C.Cl
• InChI: InChI=1S/C20H24N2O5.ClH/c1-22(2)15(13-5-8-17-19(9-13)27-12-26-17)11-21-20(23)14-6-7-16(24-3)18(10-14)25-4;/h5-10,15H,11-12H2,1-4H3,(H,21,23);1H
• InChIKey: RCDUBUPPQCRCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide hydrochloride
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide hydrochloride

Database IDs

• PubChem SID: 164277745
• PubChem CID: 45598756

CALCULATED PROPERTIES

• Acid pKa: 14.691795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1338846
• LogD (pH = 7.4): 1.6004261
• Log P: 2.1583378
• Molar Refractivity: 101.0283 cm^3
• Polarizability: 39.16047 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds