N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-N'-[(1-phenylcyclopentyl)methyl]ethanediamide

• ChemBase ID: 195263
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: C(=O)(C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-23-11-9-22(10-12-23)27(15-17-33-18-16-27)20-29-25(31)24(30)28-19-26(13-5-6-14-26)21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-20H2,1H3,(H,28,30)(H,29,31)
• InChIKey: PJQSUVYFTDKBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-N'-[(1-phenylcyclopentyl)methyl]ethanediamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-N'-[(1-phenylcyclopentyl)methyl]ethanediamide

Database IDs

• PubChem SID: 164251173
• PubChem CID: 2959364

CALCULATED PROPERTIES

• Acid pKa: 12.79827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5271552
• LogD (pH = 7.4): 3.5271537
• Log P: 3.5271552
• Molar Refractivity: 127.7633 cm^3
• Polarizability: 49.869797 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds