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

• ChemBase ID: 124883
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(NC(C)C)C(N1CCNCC1)C
• Canonical SMILES: CC(C(=O)NC(C)C)N1CCNCC1
• InChI: InChI=1S/C10H21N3O/c1-8(2)12-10(14)9(3)13-6-4-11-5-7-13/h8-9,11H,4-7H2,1-3H3,(H,12,14)
• InChIKey: VMGKQRQGNUCHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364122
• PubChem SID: 162219236
• PubChem CID: 13454833

CALCULATED PROPERTIES

• Acid pKa: 15.922573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1462884
• LogD (pH = 7.4): -1.6423234
• Log P: -0.108894914
• Molar Refractivity: 57.2083 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.179

Product Information

• Purity: 95%