N-[2-(diethylamino)ethyl]-4-propanamidobenzamide

• ChemBase ID: 150927
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: CCC(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)NC(=O)CC)CC
• InChI: InChI=1S/C16H25N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: CTHPVGZIOICAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-4-propanamidobenzamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-4-propanamidobenzamide
• Synonyms: N-Propionylprocainamide; N-丙酰普鲁卡因胺

Database IDs

• CAS Number: 67635-46-5
• MDL Number: MFCD00009299
• PubChem SID: 162245086
• PubChem CID: 197959

CALCULATED PROPERTIES

• Acid pKa: 13.600563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5033647
• LogD (pH = 7.4): 0.06997578
• Log P: 1.7180688
• Molar Refractivity: 87.0393 cm^3
• Polarizability: 32.454365 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C16H25N3O2