N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide

C36H44N2O3 — CID 142430677

About N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide

N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide (PubChem CID 142430677) has the molecular formula C36H44N2O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
• PubChem CID: 142430677
• Molecular Formula: C36H44N2O3
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.34
• IUPAC Name: N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4CCCCC4)c4cccc(-c5coc(C6CC6)n5)c4)(CC2)CC3)cc1C
• InChI: InChI=1S/C36H44N2O3/c1-25-21-29(13-14-32(25)40-2)36-18-15-35(16-19-36,17-20-36)24-38(34(39)27-7-4-3-5-8-27)30-10-6-9-28(22-30)31-23-41-33(37-31)26-11-12-26/h6,9-10,13-14,21-23,26-27H,3-5,7-8,11-12,15-20,24H2,1-2H3
• InChIKey: UIHQCFFUFITXTB-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide (CID 142430677) is N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide is COc1ccc(C23CCC(CN(C(=O)C4CCCCC4)c4cccc(-c5coc(C6CC6)n5)c4)(CC2)CC3)cc1C.

What is the InChIKey of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

The InChIKey is UIHQCFFUFITXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O3/c1-25-21-29(13-14-32(25)40-2)36-18-15-35(16-19-36,17-20-36)24-38(34(39)27-7-4-3-5-8-27)30-10-6-9-28(22-30)31-23-41-33(37-31)26-11-12-26/h6,9-10,13-14,21-23,26-27H,3-5,7-8,11-12,15-20,24H2,1-2H3.

What are the key properties of N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?

N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide has a molecular weight of 552.76 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 142430677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).