3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide

C21H26BrN3O — CID 24549089

IUPAC3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide
SMILESCCn1c(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)nc2ccccc21
InChIInChI=1S/C21H26BrN3O/c1-2-25-17-6-4-3-5-16(17)24-18(25)12-23-19(26)20-8-14-7-15(9-20)11-21(22,10-14)13-20/h3-6,14-15H,2,7-13H2,1H3,(H,23,26)
InChIKeyTYDXYPKDTFHEPI-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.41
Rot. Bonds4

About 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide

3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide (PubChem CID 24549089) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide
PubChem CID24549089
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide
SMILESCCn1c(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)nc2ccccc21
InChIInChI=1S/C21H26BrN3O/c1-2-25-17-6-4-3-5-16(17)24-18(25)12-23-19(26)20-8-14-7-15(9-20)11-21(22,10-14)13-20/h3-6,14-15H,2,7-13H2,1H3,(H,23,26)
InChIKeyTYDXYPKDTFHEPI-UHFFFAOYSA-N
XLogP4.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(1-ethylbenzimidazol-2-yl)methylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 55408744
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 47012382
N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 55408628
1-(4-chlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 17484999
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2-phenylpropanamide
CID 47012383
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768200
1-(3-chlorophenyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 55539115
2-[(1-ethylbenzimidazol-2-yl)methylamino]-N-methylacetamide
CID 60673139

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide (CID 24549089) is 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide is CCn1c(CNC(=O)C23CC4CC(CC(Br)(C4)C2)C3)nc2ccccc21.
What is the InChIKey of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide?
The InChIKey is TYDXYPKDTFHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-2-25-17-6-4-3-5-16(17)24-18(25)12-23-19(26)20-8-14-7-15(9-20)11-21(22,10-14)13-20/h3-6,14-15H,2,7-13H2,1H3,(H,23,26).
What are the key properties of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide?
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 24549089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).