2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide

C15H19BrClN3O — CID 115357062

IUPAC2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CC(=O)NC(C)(C)C
InChIInChI=1S/C15H19BrClN3O/c1-9(17)14-18-11-6-5-10(16)7-12(11)20(14)8-13(21)19-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,19,21)
InChIKeyHOHJQAFBQRWEJY-UHFFFAOYSA-N
MW372.69 g/mol
LogP4.01
Rot. Bonds3

About 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide

2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide (PubChem CID 115357062) has the molecular formula C15H19BrClN3O and a molecular weight of 372.69 g/mol. Its IUPAC name is 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
PubChem CID115357062
Molecular FormulaC15H19BrClN3O
Molecular Weight372.69 g/mol
Exact Mass371.04
IUPAC Name2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CC(=O)NC(C)(C)C
InChIInChI=1S/C15H19BrClN3O/c1-9(17)14-18-11-6-5-10(16)7-12(11)20(14)8-13(21)19-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,19,21)
InChIKeyHOHJQAFBQRWEJY-UHFFFAOYSA-N
XLogP4.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
CID 115357064
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 65345135
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43667469
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate
CID 65346234
6-bromo-2-(1-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479145

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide (CID 115357062) is 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide is CC(Cl)c1nc2ccc(Br)cc2n1CC(=O)NC(C)(C)C.
What is the InChIKey of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide?
The InChIKey is HOHJQAFBQRWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3O/c1-9(17)14-18-11-6-5-10(16)7-12(11)20(14)8-13(21)19-15(2,3)4/h5-7,9H,8H2,1-4H3,(H,19,21).
What are the key properties of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide?
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide has a molecular weight of 372.69 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 115357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).