N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide

C16H22ClN3O — CID 115357064

IUPACN-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
SMILESCc1ccc2nc(C(C)Cl)n(CC(=O)NC(C)(C)C)c2c1
InChIInChI=1S/C16H22ClN3O/c1-10-6-7-12-13(8-10)20(15(18-12)11(2)17)9-14(21)19-16(3,4)5/h6-8,11H,9H2,1-5H3,(H,19,21)
InChIKeyWXSDWJDZBHRWJO-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.56
Rot. Bonds3

About N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide

N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide (PubChem CID 115357064) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
PubChem CID115357064
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC NameN-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
SMILESCc1ccc2nc(C(C)Cl)n(CC(=O)NC(C)(C)C)c2c1
InChIInChI=1S/C16H22ClN3O/c1-10-6-7-12-13(8-10)20(15(18-12)11(2)17)9-14(21)19-16(3,4)5/h6-8,11H,9H2,1-5H3,(H,19,21)
InChIKeyWXSDWJDZBHRWJO-UHFFFAOYSA-N
XLogP3.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.56
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

2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 115357062
2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83144293
N-[1-[1-[2-(tert-butylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 17029726
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339107
2-[2-(1-chloroethyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 43667741
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873688
[1-(1-ethyl-6-methylbenzimidazol-2-yl)-2,2-dimethylpropyl]carbamic acid
CID 67258730
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide (CID 115357064) is N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide is Cc1ccc2nc(C(C)Cl)n(CC(=O)NC(C)(C)C)c2c1.
What is the InChIKey of N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide?
The InChIKey is WXSDWJDZBHRWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-10-6-7-12-13(8-10)20(15(18-12)11(2)17)9-14(21)19-16(3,4)5/h6-8,11H,9H2,1-5H3,(H,19,21).
What are the key properties of N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide?
N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide has a molecular weight of 307.83 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 115357064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).