N-[3-(diethylamino)propyl]-4-ethoxybenzamide hydrochloride

• ChemBase ID: 138080
• Molecular Formular: C16H27ClN2O2
• Molecular Mass: 314.85078
• Monoisotopic Mass: 314.17610579
• SMILES: CCN(CC)CCCNC(=O)c1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NCCCN(CC)CC.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c1-4-18(5-2)13-7-12-17-16(19)14-8-10-15(11-9-14)20-6-3;/h8-11H,4-7,12-13H2,1-3H3,(H,17,19);1H
• InChIKey: BOGKQHXCXNSGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(diethylamino)propyl]-4-ethoxybenzamide hydrochloride
• IUPAC Traditional name: N-[3-(diethylamino)propyl]-4-ethoxybenzamide hydrochloride
• Synonyms: N-[3-(Diethylamino)propyl]-4-ethoxybenzamide hydrochloride; N-[3-(二乙氨基)丙基]-4-乙氧基苯甲酰胺 盐酸盐

Database IDs

• CAS Number: 81028-99-1
• MDL Number: MFCD00012505
• PubChem SID: 162232338
• PubChem CID: 3018983

CALCULATED PROPERTIES

• Acid pKa: 15.071275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4034967
• LogD (pH = 7.4): -0.3651301
• Log P: 2.038919
• Molar Refractivity: 83.6266 cm^3
• Polarizability: 31.935787 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H26N2O2 · HCl