N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 184780
• Molecular Formular: C26H35NO3
• Molecular Mass: 409.561
• Monoisotopic Mass: 409.26169399
• SMILES: N(C(=O)C)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H35NO3/c1-21(28)27(19-23-10-12-24(29-4)13-11-23)16-14-26(15-17-30-25(2,3)20-26)18-22-8-6-5-7-9-22/h5-13H,14-20H2,1-4H3
• InChIKey: FTNJPIBIZVZHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164240690
• PubChem CID: 2877765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3478384
• LogD (pH = 7.4): 4.347839
• Log P: 4.347839
• Molar Refractivity: 121.5347 cm^3
• Polarizability: 47.485394 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds