2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 35425
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: N1(CC(=O)NCC=C)CCNCC1
• Canonical SMILES: C=CCNC(=O)CN1CCNCC1
• InChI: InChI=1S/C9H17N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h2,10H,1,3-8H2,(H,11,13)
• InChIKey: JCJNDVCPEKLBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-Allyl-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD07838491
• PubChem SID: 160998732
• PubChem CID: 8893273

CALCULATED PROPERTIES

• Acid pKa: 15.824781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7475019
• LogD (pH = 7.4): -2.2454126
• Log P: -0.7197923
• Molar Refractivity: 52.7097 cm^3
• Polarizability: 20.597075 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%