5,5-dimethyl-3-{[2-(piperazin-1-yl)ethyl]amino}cyclohex-2-en-1-one

• ChemBase ID: 14063
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: C1(=CC(=O)CC(C1)(C)C)NCCN1CCNCC1
• Canonical SMILES: O=C1C=C(NCCN2CCNCC2)CC(C1)(C)C
• InChI: InChI=1S/C14H25N3O/c1-14(2)10-12(9-13(18)11-14)16-5-8-17-6-3-15-4-7-17/h9,15-16H,3-8,10-11H2,1-2H3
• InChIKey: KUNVLFRFOSOFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-{[2-(piperazin-1-yl)ethyl]amino}cyclohex-2-en-1-one
• IUPAC Traditional name: 5,5-dimethyl-3-{[2-(piperazin-1-yl)ethyl]amino}cyclohex-2-en-1-one
• Synonyms: 5,5-Dimethyl-3-(2-piperazin-1-yl-ethylamino)-cyclohex-2-enone

Database IDs

• MDL Number: MFCD00813261
• PubChem SID: 160977370
• PubChem CID: 777230

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6821094
• LogD (pH = 7.4): -1.1940314
• Log P: 0.52444524
• Molar Refractivity: 75.6173 cm^3
• Polarizability: 29.079487 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false