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

• ChemBase ID: 221510
• Molecular Formular: C19H23ClN2O4
• Molecular Mass: 378.84992
• Monoisotopic Mass: 378.13463491
• SMILES: C(=O)(NCC(c1cc2c(OCO2)cc1)N(C)C)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)NCC(c1ccc2c(c1)OCO2)N(C)C.Cl
• InChI: InChI=1S/C19H22N2O4.ClH/c1-21(2)16(14-6-9-17-18(10-14)25-12-24-17)11-20-19(22)13-4-7-15(23-3)8-5-13;/h4-10,16H,11-12H2,1-3H3,(H,20,22);1H
• InChIKey: YLBKDSXSANDFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277420
• PubChem CID: 52994265

CALCULATED PROPERTIES

• Acid pKa: 15.051698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.023786647
• LogD (pH = 7.4): 1.7580974
• Log P: 2.316009
• Molar Refractivity: 94.5651 cm^3
• Polarizability: 36.628166 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: Rare Derivatives of Natural Compounds