N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]propanamide

• ChemBase ID: 187370
• Molecular Formular: C27H37NO2
• Molecular Mass: 407.58818
• Monoisotopic Mass: 407.28242943
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccc1)CCC(c1ccc(cc1)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37NO2/c1-5-26(29)28(20-22-9-7-6-8-10-22)17-15-25(23-13-11-21(2)12-14-23)24-16-18-30-27(3,4)19-24/h6-14,24-25H,5,15-20H2,1-4H3
• InChIKey: NUYXBMLFCDKLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243280
• PubChem CID: 4358323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7064385
• LogD (pH = 7.4): 5.7064395
• Log P: 5.7064395
• Molar Refractivity: 124.8131 cm^3
• Polarizability: 48.677383 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds