N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide

C32H38N4O2 — CID 20740045

IUPACN-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1
InChIInChI=1S/C32H38N4O2/c37-31(33-26-5-3-1-2-4-6-26)22-9-7-21(8-10-22)30-34-27-12-11-23(18-28(27)35-30)32(38)36-29-24-14-19-13-20(16-24)17-25(29)15-19/h7-12,18-20,24-26,29H,1-6,13-17H2,(H,33,37)(H,34,35)(H,36,38)
InChIKeyNLTKKBOJRAFUFC-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.24
Rot. Bonds5

About N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide

N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 20740045) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID20740045
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC NameN-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1
InChIInChI=1S/C32H38N4O2/c37-31(33-26-5-3-1-2-4-6-26)22-9-7-21(8-10-22)30-34-27-12-11-23(18-28(27)35-30)32(38)36-29-24-14-19-13-20(16-24)17-25(29)15-19/h7-12,18-20,24-26,29H,1-6,13-17H2,(H,33,37)(H,34,35)(H,36,38)
InChIKeyNLTKKBOJRAFUFC-UHFFFAOYSA-N
XLogP6.24
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
N-(2-adamantyl)-2-(4-benzamidophenyl)-3H-benzimidazole-5-carboxamide
CID 20740044
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238
N-cyclohexyl-2-[4-[(2-ethenylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169327
N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10276939
N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[[(1S,4S,8S,10S)-12-tricyclo[6.3.1.04,10]dodecanyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 58953888
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
N-cyclopentyl-2-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740126
2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 142169309

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 20740045) is N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide is O=C(NC1CCCCCC1)c1ccc(-c2nc3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1.
What is the InChIKey of N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NLTKKBOJRAFUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2/c37-31(33-26-5-3-1-2-4-6-26)22-9-7-21(8-10-22)30-34-27-12-11-23(18-28(27)35-30)32(38)36-29-24-14-19-13-20(16-24)17-25(29)15-19/h7-12,18-20,24-26,29H,1-6,13-17H2,(H,33,37)(H,34,35)(H,36,38).
What are the key properties of N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide?
N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 6.24, 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-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20740045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).