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

• ChemBase ID: 73908
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: N(C(=O)CN1CCNCC1)Cc1ccccc1.Cl.Cl
• Canonical SMILES: O=C(CN1CCNCC1)NCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c17-13(11-16-8-6-14-7-9-16)15-10-12-4-2-1-3-5-12;;/h1-5,14H,6-11H2,(H,15,17);2*1H
• InChIKey: FLWVBYYMEUPXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-benzyl-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: Piperazino-acetic acid-benzylamide dihydrochloride; N-Benzyl-2-(piperazin-1-yl)acetamide dihydrochloride 97%

Database IDs

• CAS Number: 827614-58-4
• MDL Number: MFCD04115628
• PubChem SID: 162038827
• PubChem CID: 2756654

CALCULATED PROPERTIES

• Acid pKa: 15.658754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7516394
• LogD (pH = 7.4): -1.2499552
• Log P: 0.27343097
• Molar Refractivity: 68.1596 cm^3
• Polarizability: 26.752338 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221°C

Safety Information

• Storage Warning: Irritant