5-(furan-2-yl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

• ChemBase ID: 34177
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1occc1
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccco1
• InChI: InChI=1S/C17H23N3O3/c21-15-10-13(17-2-1-9-23-17)11-16(22)14(15)12-19-5-8-20-6-3-18-4-7-20/h1-2,9,12-13,18-19H,3-8,10-11H2/b14-12-
• InChIKey: GUCSOEDMRXRYKW-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(furan-2-yl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• Synonyms: 5-(2-Furyl)-2-{[(2-piperazin-1-ylethyl)amino]-methylene}cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD01942374
• PubChem SID: 160997484
• PubChem CID: 1901288

CALCULATED PROPERTIES

• Acid pKa: 16.838512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6959496
• LogD (pH = 7.4): -1.2531683
• Log P: 0.3630377
• Molar Refractivity: 87.6143 cm^3
• Polarizability: 33.77875 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false