N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide

C21H27N3O — CID 110785997

IUPACN-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide
SMILESCc1nc2cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)ccc2n1C
InChIInChI=1S/C21H27N3O/c1-13-23-18-8-14(3-4-19(18)24(13)2)12-22-20(25)21-9-15-5-16(10-21)7-17(6-15)11-21/h3-4,8,15-17H,5-7,9-12H2,1-2H3,(H,22,25)
InChIKeyVHCALKBXFJYNQY-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.71
Rot. Bonds3

About N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide

N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide (PubChem CID 110785997) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide
PubChem CID110785997
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide
SMILESCc1nc2cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)ccc2n1C
InChIInChI=1S/C21H27N3O/c1-13-23-18-8-14(3-4-19(18)24(13)2)12-22-20(25)21-9-15-5-16(10-21)7-17(6-15)11-21/h3-4,8,15-17H,5-7,9-12H2,1-2H3,(H,22,25)
InChIKeyVHCALKBXFJYNQY-UHFFFAOYSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110775493
methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate
CID 115142414
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2,2-dimethyl-1-thiophen-2-ylcyclopropane-1-carboxamide
CID 131941007
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethylbutanamide
CID 110785953
2-(1,2-dimethylbenzimidazol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110773124
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-methylbenzamide
CID 110785957
2-(1,2-dimethylbenzimidazol-5-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 110773123
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3,5-dimethoxybenzamide
CID 110785967
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethoxypropanamide
CID 119059423
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-fluorobenzamide
CID 110785961
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutanamine
CID 82495021

Frequently Asked Questions

What is the IUPAC name of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide (CID 110785997) is N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide is Cc1nc2cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)ccc2n1C.
What is the InChIKey of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide?
The InChIKey is VHCALKBXFJYNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-13-23-18-8-14(3-4-19(18)24(13)2)12-22-20(25)21-9-15-5-16(10-21)7-17(6-15)11-21/h3-4,8,15-17H,5-7,9-12H2,1-2H3,(H,22,25).
What are the key properties of N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide?
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 110785997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).