N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 185813
• Molecular Formular: C28H39NO4
• Molecular Mass: 453.61356
• Monoisotopic Mass: 453.28790873
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)c1ccc(cc1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC)CCC(C1CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H39NO4/c1-6-27(30)29(20-21-7-11-24(31-4)12-8-21)17-15-26(22-9-13-25(32-5)14-10-22)23-16-18-33-28(2,3)19-23/h7-14,23,26H,6,15-20H2,1-5H3
• InChIKey: SCOIJSFLELDNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164241723
• PubChem CID: 3129824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8776746
• LogD (pH = 7.4): 4.8776755
• Log P: 4.8776755
• Molar Refractivity: 132.6983 cm^3
• Polarizability: 51.911484 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds