N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide

C31H30N4O2 — CID 20740044

IUPACN-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C31H30N4O2/c36-30(21-4-2-1-3-5-21)32-25-9-6-20(7-10-25)29-33-26-11-8-22(17-27(26)34-29)31(37)35-28-23-13-18-12-19(15-23)16-24(28)14-18/h1-11,17-19,23-24,28H,12-16H2,(H,32,36)(H,33,34)(H,35,37)
InChIKeyBWQPOEGMIQRWGW-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.04
Rot. Bonds5

About N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide

N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20740044) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID20740044
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC NameN-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C31H30N4O2/c36-30(21-4-2-1-3-5-21)32-25-9-6-20(7-10-25)29-33-26-11-8-22(17-27(26)34-29)31(37)35-28-23-13-18-12-19(15-23)16-24(28)14-18/h1-11,17-19,23-24,28H,12-16H2,(H,32,36)(H,33,34)(H,35,37)
InChIKeyBWQPOEGMIQRWGW-UHFFFAOYSA-N
XLogP6.04
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740045
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]adamantane-1-carboxamide
CID 10163454
2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 58953911
N-[4-[6-[(2-phenylcyclopropanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20694983
4-(6-benzamido-1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)benzamide
CID 20740000
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
N-(2-adamantyl)-2-[4-(bicyclo[2.2.1]heptane-2-carbonylamino)phenyl]-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-(2-bicyclo[2.2.1]heptanyl)-3H-benzimidazole-5-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(cyclohexanecarbonylamino)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide;2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-(2-phenylcyclopropyl)-3H-benzimidazole-5-carboxamide
CID 162136774
2-[4-(cyclohexanecarbonylamino)phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 11407983
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238
N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide (CID 20740044) is N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is BWQPOEGMIQRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-30(21-4-2-1-3-5-21)32-25-9-6-20(7-10-25)29-33-26-11-8-22(17-27(26)34-29)31(37)35-28-23-13-18-12-19(15-23)16-24(28)14-18/h1-11,17-19,23-24,28H,12-16H2,(H,32,36)(H,33,34)(H,35,37).
What are the key properties of N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide?
N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20740044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).