N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide

C33H41N3O3 — CID 164775914

IUPACN-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
SMILESCCOc1cccc(-c2cccc(N(CC34CCC(c5nc(C)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)c1
InChIInChI=1S/C33H41N3O3/c1-3-38-29-14-8-12-27(22-29)26-11-7-13-28(21-26)36(30(37)25-9-5-4-6-10-25)23-32-15-18-33(19-16-32,20-17-32)31-34-24(2)35-39-31/h7-8,11-14,21-22,25H,3-6,9-10,15-20,23H2,1-2H3
InChIKeyOYURHYHAPIPOIF-UHFFFAOYSA-N
MW527.71 g/mol
LogP7.65
Rot. Bonds8

About N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide

N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide (PubChem CID 164775914) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
PubChem CID164775914
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC NameN-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
SMILESCCOc1cccc(-c2cccc(N(CC34CCC(c5nc(C)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)c1
InChIInChI=1S/C33H41N3O3/c1-3-38-29-14-8-12-27(22-29)26-11-7-13-28(21-26)36(30(37)25-9-5-4-6-10-25)23-32-15-18-33(19-16-32,20-17-32)31-34-24(2)35-39-31/h7-8,11-14,21-22,25H,3-6,9-10,15-20,23H2,1-2H3
InChIKeyOYURHYHAPIPOIF-UHFFFAOYSA-N
XLogP7.65
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide with MolForge

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Related Compounds

[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate
CID 155060769
2-cyclohexyl-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 171473199
2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473870
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-methoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide
CID 154683824
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
CID 154683575
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 155063284
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
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)-4-fluorophenyl]-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 167077783
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 154683657
N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]cyclohexanecarboxamide
CID 167077883
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-(3-methoxyphenyl)-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 154684098
2-cyclohexyl-N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 171473167

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide (CID 164775914) is N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide is CCOc1cccc(-c2cccc(N(CC34CCC(c5nc(C)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)c1.
What is the InChIKey of N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?
The InChIKey is OYURHYHAPIPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-3-38-29-14-8-12-27(22-29)26-11-7-13-28(21-26)36(30(37)25-9-5-4-6-10-25)23-32-15-18-33(19-16-32,20-17-32)31-34-24(2)35-39-31/h7-8,11-14,21-22,25H,3-6,9-10,15-20,23H2,1-2H3.
What are the key properties of N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide?
N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide has a molecular weight of 527.71 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 164775914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).