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

• ChemBase ID: 34810
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: C(=O)(NC(C)C)CN1CCNCC1
• Canonical SMILES: CC(NC(=O)CN1CCNCC1)C
• InChI: InChI=1S/C9H19N3O/c1-8(2)11-9(13)7-12-5-3-10-4-6-12/h8,10H,3-7H2,1-2H3,(H,11,13)
• InChIKey: FFOHTSTWXWJGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-(piperazin-1-yl)acetamide
• Synonyms: N-Isopropyl-2-piperazin-1-ylacetamide; 2-(piperazin-1-yl)-N-(propan-2-yl)acetamide

Database IDs

• CAS Number: 39890-42-1
• MDL Number: MFCD00005969
• PubChem SID: 160998117
• PubChem CID: 100826

CALCULATED PROPERTIES

• Acid pKa: 15.934478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7057269
• LogD (pH = 7.4): -2.2035832
• Log P: -0.67765915
• Molar Refractivity: 52.7144 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): -0.13

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%