N-(2,2-dimethyloxan-4-yl)-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide

• ChemBase ID: 227324
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: n1(C2(CC(=O)NC3CC(OCC3)(C)C)CCCCC2)cccc1
• Canonical SMILES: O=C(CC1(CCCCC1)n1cccc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-18(2)14-16(8-13-23-18)20-17(22)15-19(9-4-3-5-10-19)21-11-6-7-12-21/h6-7,11-12,16H,3-5,8-10,13-15H2,1-2H3,(H,20,22)
• InChIKey: ZCLZODKSRZEXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-[1-(pyrrol-1-yl)cyclohexyl]acetamide

Database IDs

• PubChem SID: 164283234
• PubChem CID: 71754452

CALCULATED PROPERTIES

• Acid pKa: 16.009094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7899106
• LogD (pH = 7.4): 2.7899125
• Log P: 2.7899125
• Molar Refractivity: 91.6527 cm^3
• Polarizability: 36.100254 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds