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

• ChemBase ID: 28481
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(CC(=O)NCc2ccccc2)CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCc1ccccc1
• InChI: InChI=1S/C13H19N3O/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)
• InChIKey: PEFLHMLMYGIRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(piperazin-1-yl)acetamide
• Synonyms: N-Benzyl-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD08691368
• PubChem SID: 160991788
• PubChem CID: 2756655

CALCULATED PROPERTIES

• Polarizability: 26.752338 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.913

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%