2-(diethylamino)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 270445
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(N1CCNCC1)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1CCNCC1)CC
• InChI: InChI=1S/C10H21N3O/c1-3-12(4-2)9-10(14)13-7-5-11-6-8-13/h11H,3-9H2,1-2H3
• InChIKey: DPCKIUMLFZFUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(diethylamino)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(diethylamino)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09042577
• PubChem SID: 164326355
• PubChem CID: 16770303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.2994046
• LogD (pH = 7.4): -1.8169057
• Log P: -0.51375014
• Molar Refractivity: 57.9409 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.936

Product Information

• Purity: 95%