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

• ChemBase ID: 221717
• Molecular Formular: C21H25ClN2O4
• Molecular Mass: 404.8872
• Monoisotopic Mass: 404.15028497
• SMILES: C(=O)(NCC(N1CCCC1)c1cc2c(OCO2)cc1)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1.Cl
• InChI: InChI=1S/C21H24N2O4.ClH/c1-25-17-6-4-5-16(11-17)21(24)22-13-18(23-9-2-3-10-23)15-7-8-19-20(12-15)27-14-26-19;/h4-8,11-12,18H,2-3,9-10,13-14H2,1H3,(H,22,24);1H
• InChIKey: SVRRIXQNYDRUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277627
• PubChem CID: 52985966

CALCULATED PROPERTIES

• Acid pKa: 14.583886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6249214
• LogD (pH = 7.4): 2.3028994
• Log P: 2.7218065
• Molar Refractivity: 102.1061 cm^3
• Polarizability: 39.582306 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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