N-phenyl-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 73909
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: N(c1ccccc1)C(=O)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c16-12(10-15-8-6-13-7-9-15)14-11-4-2-1-3-5-11;;/h1-5,13H,6-10H2,(H,14,16);2*1H
• InChIKey: KCEBMZVNEGYIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-phenyl-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: (1-Anilide-2-piperazine)ethanone dihydrochloride 97%

Database IDs

• MDL Number: MFCD03428577
• PubChem SID: 162038828
• PubChem CID: 2760397

CALCULATED PROPERTIES

• Acid pKa: 13.501019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4543767
• LogD (pH = 7.4): -0.95335215
• Log P: 0.5665263
• Molar Refractivity: 65.1054 cm^3
• Polarizability: 24.899645 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244°C

Safety Information

• Storage Warning: Irritant