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

• ChemBase ID: 35458
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: C(=O)(NC1CC1)CN1CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NC1CC1
• InChI: InChI=1S/C9H17N3O/c13-9(11-8-1-2-8)7-12-5-3-10-4-6-12/h8,10H,1-7H2,(H,11,13)
• InChIKey: PSGKMZFJVPGLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-(piperazin-1-yl)acetamide
• Synonyms: N-Cyclopropyl-2-piperazin-1-ylacetamide; N-cyclopropyl-2-(1-piperazinyl)acetamide

Database IDs

• CAS Number: 847783-37-3
• MDL Number: MFCD07312876
• PubChem SID: 160998765
• PubChem CID: 4962600

CALCULATED PROPERTIES

• Acid pKa: 15.726795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0133886
• LogD (pH = 7.4): -2.5112689
• Log P: -0.98547757
• Molar Refractivity: 50.7582 cm^3
• Polarizability: 20.113432 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22 - 24°C
• Hydrophobicity(logP): -0.614

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%