2-[(furan-2-ylmethyl)amino]-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 122774
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: N1(C(=O)CNCc2occc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CNCc1ccco1
• InChI: InChI=1S/C12H19N3O2/c1-14-4-6-15(7-5-14)12(16)10-13-9-11-3-2-8-17-11/h2-3,8,13H,4-7,9-10H2,1H3
• InChIKey: PDVSXECVCLIKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-((furan-2-ylmethyl)amino)-1-(4-methylpiperazin-1-yl)ethanone

Database IDs

• PubChem SID: 162217127
• PubChem CID: 17601064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2429338
• LogD (pH = 7.4): -0.73563397
• Log P: -0.4426463
• Molar Refractivity: 65.4472 cm^3
• Polarizability: 25.462357 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true