2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetamide

• ChemBase ID: 11283
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1c(cc(c(c1)OCC(=O)N)OC)CNC1CCCCC1
• Canonical SMILES: COc1cc(CNC2CCCCC2)ccc1OCC(=O)N
• InChI: InChI=1S/C16H24N2O3/c1-20-15-9-12(7-8-14(15)21-11-16(17)19)10-18-13-5-3-2-4-6-13/h7-9,13,18H,2-6,10-11H2,1H3,(H2,17,19)
• InChIKey: CEJKDAPPEOASFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetamide
• IUPAC Traditional name: 2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetamide
• Synonyms: 2-(4-Cyclohexylaminomethyl-2-methoxy-phenoxy)-acetamide

Database IDs

• CAS Number: 425646-58-8
• MDL Number: MFCD02916893
• PubChem SID: 160974590
• PubChem CID: 828385

CALCULATED PROPERTIES

• Acid pKa: 15.263722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5245229
• LogD (pH = 7.4): -0.72008014
• Log P: 1.6865634
• Molar Refractivity: 81.1534 cm^3
• Polarizability: 32.10006 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false