N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 199330
• Molecular Formular: C25H39NO4
• Molecular Mass: 417.58146
• Monoisotopic Mass: 417.28790873
• SMILES: N(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)(C(=O)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)CCC1(CCOC(C1)(C)C)C(C)C)C(=O)C)C
• InChI: InChI=1S/C25H39NO4/c1-18(2)25(14-15-29-24(6,7)17-25)13-12-23(28)26(20(5)27)16-21-8-10-22(11-9-21)30-19(3)4/h8-11,18-19H,12-17H2,1-7H3
• InChIKey: OOCULLNXUYYSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-N-[3-(4-isopropyl-2,2-dimethyloxan-4-yl)propanoyl]acetamide

Database IDs

• PubChem SID: 164255240
• PubChem CID: 3696907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3051434
• LogD (pH = 7.4): 4.3051434
• Log P: 4.3051434
• Molar Refractivity: 119.7802 cm^3
• Polarizability: 47.233856 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds