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

• ChemBase ID: 221716
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: c1(C(CNC(=O)CCc2ccccc2)N(C)C)cc2c(OCO2)cc1.Cl
• Canonical SMILES: O=C(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N(C)C.Cl
• InChI: InChI=1S/C20H24N2O3.ClH/c1-22(2)17(16-9-10-18-19(12-16)25-14-24-18)13-21-20(23)11-8-15-6-4-3-5-7-15;/h3-7,9-10,12,17H,8,11,13-14H2,1-2H3,(H,21,23);1H
• InChIKey: WZICXYZZBRPRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277626
• PubChem CID: 52985947

CALCULATED PROPERTIES

• Acid pKa: 15.511792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6057334
• LogD (pH = 7.4): 2.3401475
• Log P: 2.8984144
• Molar Refractivity: 96.7543 cm^3
• Polarizability: 38.006813 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