N-ethyl-3-methyl-4-[(oxan-4-yl)amino]benzamide

• ChemBase ID: 286358
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(c1cc(c(NC2CCOCC2)cc1)C)NCC
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC1CCOCC1
• InChI: InChI=1S/C15H22N2O2/c1-3-16-15(18)12-4-5-14(11(2)10-12)17-13-6-8-19-9-7-13/h4-5,10,13,17H,3,6-9H2,1-2H3,(H,16,18)
• InChIKey: FMEOGYJRGHGQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-4-[(oxan-4-yl)amino]benzamide
• IUPAC Traditional name: N-ethyl-3-methyl-4-(oxan-4-ylamino)benzamide
• Synonyms: N-ethyl-3-methyl-4-(oxan-4-ylamino)benzamide

Database IDs

• MDL Number: MFCD12880095
• PubChem SID: 180671889
• PubChem CID: 54865018

CALCULATED PROPERTIES

• Acid pKa: 15.80996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3438843
• LogD (pH = 7.4): 1.3516557
• Log P: 1.3517557
• Molar Refractivity: 78.4922 cm^3
• Polarizability: 28.91696 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%