2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C30H30N4O3 — CID 58953872

IUPAC2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CC6CCC5CC6)cc4)[nH]c3c2)cc1
InChIInChI=1S/C30H30N4O3/c1-37-24-13-11-23(12-14-24)31-30(36)22-10-15-25-27(17-22)33-28(32-25)20-6-8-21(9-7-20)29(35)34-26-16-18-2-4-19(26)5-3-18/h6-15,17-19,26H,2-5,16H2,1H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyXTMCAVPKDDFVAR-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.80
Rot. Bonds6

About 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 58953872) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID58953872
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CC6CCC5CC6)cc4)[nH]c3c2)cc1
InChIInChI=1S/C30H30N4O3/c1-37-24-13-11-23(12-14-24)31-30(36)22-10-15-25-27(17-22)33-28(32-25)20-6-8-21(9-7-20)29(35)34-26-16-18-2-4-19(26)5-3-18/h6-15,17-19,26H,2-5,16H2,1H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyXTMCAVPKDDFVAR-UHFFFAOYSA-N
XLogP5.80
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide
CID 1511
Mchb-1
CID 44561533
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
N-[4-(trifluoromethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 2226166
N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 16279719
[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
N-Cycloheptyl-1-(4-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 4287729
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 2787162

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 58953872) is 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CC6CCC5CC6)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is XTMCAVPKDDFVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-37-24-13-11-23(12-14-24)31-30(36)22-10-15-25-27(17-22)33-28(32-25)20-6-8-21(9-7-20)29(35)34-26-16-18-2-4-19(26)5-3-18/h6-15,17-19,26H,2-5,16H2,1H3,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58953872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).