N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide

C26H29N3O — CID 163397695

IUPACN-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C26H29N3O/c30-25(27-16-26-13-18-8-19(14-26)10-20(9-18)15-26)21-6-7-22-23(12-21)29-24(28-22)11-17-4-2-1-3-5-17/h1-7,12,18-20H,8-11,13-16H2,(H,27,30)(H,28,29)
InChIKeyAFDZGSLQIBMFSH-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.10
Rot. Bonds5

About N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide

N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide (PubChem CID 163397695) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
PubChem CID163397695
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC NameN-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C26H29N3O/c30-25(27-16-26-13-18-8-19(14-26)10-20(9-18)15-26)21-6-7-22-23(12-21)29-24(28-22)11-17-4-2-1-3-5-17/h1-7,12,18-20H,8-11,13-16H2,(H,27,30)(H,28,29)
InChIKeyAFDZGSLQIBMFSH-UHFFFAOYSA-N
XLogP5.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
N-(1-adamantylmethyl)-3-(methoxymethyl)benzamide
CID 28538241
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
N-(1-adamantylmethyl)-3-iodobenzamide
CID 7921302
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110526655
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681
2-benzyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526638

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide (CID 163397695) is N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2nc(Cc3ccccc3)[nH]c2c1.
What is the InChIKey of N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide?
The InChIKey is AFDZGSLQIBMFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c30-25(27-16-26-13-18-8-19(14-26)10-20(9-18)15-26)21-6-7-22-23(12-21)29-24(28-22)11-17-4-2-1-3-5-17/h1-7,12,18-20H,8-11,13-16H2,(H,27,30)(H,28,29).
What are the key properties of N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide?
N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 163397695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).