2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C32H32N4O3 — CID 20739879

IUPAC2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5C6CC7CC(C6)CC5C7)cc4)[nH]c3c2)cc1
InChIInChI=1S/C32H32N4O3/c1-39-26-9-7-25(8-10-26)33-32(38)22-6-11-27-28(17-22)35-30(34-27)20-2-4-21(5-3-20)31(37)36-29-23-13-18-12-19(15-23)16-24(29)14-18/h2-11,17-19,23-24,29H,12-16H2,1H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyCQBWJJGRHKQYAZ-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.05
Rot. Bonds6

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

2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20739879) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID20739879
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5C6CC7CC(C6)CC5C7)cc4)[nH]c3c2)cc1
InChIInChI=1S/C32H32N4O3/c1-39-26-9-7-25(8-10-26)33-32(38)22-6-11-27-28(17-22)35-30(34-27)20-2-4-21(5-3-20)31(37)36-29-23-13-18-12-19(15-23)16-24(29)14-18/h2-11,17-19,23-24,29H,12-16H2,1H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyCQBWJJGRHKQYAZ-UHFFFAOYSA-N
XLogP6.05
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 20739879) is 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5C6CC7CC(C6)CC5C7)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is CQBWJJGRHKQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-39-26-9-7-25(8-10-26)33-32(38)22-6-11-27-28(17-22)35-30(34-27)20-2-4-21(5-3-20)31(37)36-29-23-13-18-12-19(15-23)16-24(29)14-18/h2-11,17-19,23-24,29H,12-16H2,1H3,(H,33,38)(H,34,35)(H,36,37).
What are the key properties of 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-adamantylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20739879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).