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

• ChemBase ID: 254971
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(NC(CC)C)CN1CCNCC1
• Canonical SMILES: CCC(NC(=O)CN1CCNCC1)C
• InChI: InChI=1S/C10H21N3O/c1-3-9(2)12-10(14)8-13-6-4-11-5-7-13/h9,11H,3-8H2,1-2H3,(H,12,14)
• InChIKey: LBYYAPDSZMMRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: 2-(piperazin-1-yl)-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD09049485
• PubChem SID: 164310881
• PubChem CID: 13289375

CALCULATED PROPERTIES

• Acid pKa: 15.964605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1807308
• LogD (pH = 7.4): -1.6789656
• Log P: -0.15513676
• Molar Refractivity: 57.2384 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%