3-[cyclohexyl(methyl)amino]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 233219
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(nc2c([nH]c1=O)cccc2)N(C1CCCCC1)C
• Canonical SMILES: CN(c1nc2ccccc2[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C15H19N3O/c1-18(11-7-3-2-4-8-11)14-15(19)17-13-10-6-5-9-12(13)16-14/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: IRUJTZHYYSWTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclohexyl(methyl)amino]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-[cyclohexyl(methyl)amino]-1H-quinoxalin-2-one
• Synonyms: 3-[cyclohexyl(methyl)amino]quinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD04635888
• PubChem SID: 164289129
• PubChem CID: 2409060

CALCULATED PROPERTIES

• Acid pKa: 11.053336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7205296
• LogD (pH = 7.4): 2.7204843
• Log P: 2.7205765
• Molar Refractivity: 78.4313 cm^3
• Polarizability: 28.480242 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Product Information

• Purity: 95%