N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide

C35H40N4O2 — CID 11318815

IUPACN-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1
InChIInChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-1-26(2-4-27)31-37-29-6-5-28(13-30(29)38-31)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyRWAYCXYMXUOPKW-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.08
Rot. Bonds5

About N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide

N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide (PubChem CID 11318815) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
PubChem CID11318815
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC NameN-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1
InChIInChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-1-26(2-4-27)31-37-29-6-5-28(13-30(29)38-31)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40)
InChIKeyRWAYCXYMXUOPKW-UHFFFAOYSA-N
XLogP7.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]adamantane-1-carboxamide
CID 10163454
N-(1-adamantyl)-4-[6-[(4-methylidenecyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]benzamide
CID 142169310
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide
CID 58953867
2-(4-acetamidophenyl)-N-(1-adamantyl)-3H-benzimidazole-5-carboxamide
CID 11304932
N-[4-[6-[(3,5-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 20695068
N-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 4175168
N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 10142190
N-[3-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]-4-hydroxyphenyl]adamantane-1-carboxamide
CID 4105919
2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11488738
N-[2-[2-(adamantane-1-carbonylamino)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 4575685
4-[6-(cyclohexanecarbonylamino)-1H-benzimidazol-2-yl]-N-cyclopentylbenzamide;4-[6-(cyclohexanecarbonylamino)-1H-benzimidazol-2-yl]-N-methylbenzamide;4-[6-(cyclohexanecarbonylamino)-1H-benzimidazol-2-yl]-N-(4-methylcyclohexyl)benzamide;N-[2-[4-(cyclopentylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;N-[2-[4-(methylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide;N-[2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide
CID 158726481
2-[4-[(4-hydroxyadamantane-1-carbonyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11202955

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide (CID 11318815) is N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
The InChIKey is RWAYCXYMXUOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c40-32(39-35-17-23-10-24(18-35)12-25(11-23)19-35)27-3-1-26(2-4-27)31-37-29-6-5-28(13-30(29)38-31)36-33(41)34-14-20-7-21(15-34)9-22(8-20)16-34/h1-6,13,20-25H,7-12,14-19H2,(H,36,41)(H,37,38)(H,39,40).
What are the key properties of N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide?
N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]adamantane-1-carboxamide is sourced from PubChem (CID 11318815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).