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

• ChemBase ID: 221616
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: N1(C(c2cc3c(OCO3)cc2)CNC(=O)CCc2ccccc2)CCCC1.Cl
• Canonical SMILES: O=C(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c25-22(11-8-17-6-2-1-3-7-17)23-15-19(24-12-4-5-13-24)18-9-10-20-21(14-18)27-16-26-20;/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H,23,25);1H
• InChIKey: CMMCJNIBWUONHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277526
• PubChem CID: 45598667

CALCULATED PROPERTIES

• Acid pKa: 15.519177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.074127
• LogD (pH = 7.4): 2.793164
• Log P: 3.3042119
• Molar Refractivity: 104.2953 cm^3
• Polarizability: 40.961777 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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