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

• ChemBase ID: 221915
• Molecular Formular: C22H27ClN2O5
• Molecular Mass: 434.91318
• Monoisotopic Mass: 434.16084965
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)NCC(N1CCCC1)c1cc2c(OCO2)cc1.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1.Cl
• InChI: InChI=1S/C22H26N2O5.ClH/c1-26-18-7-6-16(12-20(18)27-2)22(25)23-13-17(24-9-3-4-10-24)15-5-8-19-21(11-15)29-14-28-19;/h5-8,11-12,17H,3-4,9-10,13-14H2,1-2H3,(H,23,25);1H
• InChIKey: XWIFXUXJEFHMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277825
• PubChem CID: 52985968

CALCULATED PROPERTIES

• Acid pKa: 14.691791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4697655
• LogD (pH = 7.4): 2.1468582
• Log P: 2.5641353
• Molar Refractivity: 108.5693 cm^3
• Polarizability: 42.112682 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