1-(4-{[4-(ethylamino)pyridin-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 241438
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1(C(=O)C)CCN(Cc2nccc(c2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(c1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H22N4O/c1-3-15-13-4-5-16-14(10-13)11-17-6-8-18(9-7-17)12(2)19/h4-5,10H,3,6-9,11H2,1-2H3,(H,15,16)
• InChIKey: YEACBLMCSLFGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(ethylamino)pyridin-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(ethylamino)pyridin-2-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 1-(4-{[4-(ethylamino)pyridin-2-yl]methyl}piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22421879
• PubChem SID: 164297348
• PubChem CID: 71756785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.756258
• LogD (pH = 7.4): -0.88122064
• Log P: -0.31795797
• Molar Refractivity: 77.1853 cm^3
• Polarizability: 29.141096 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%