2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide

C13H16ClN3O — CID 43661207

IUPAC2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C13H16ClN3O/c1-3-15-13(18)8-17-11-5-4-9(2)6-10(11)16-12(17)7-14/h4-6H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyMLBKBNOZLAKPEZ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.22
Rot. Bonds4

About 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide

2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide (PubChem CID 43661207) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
PubChem CID43661207
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
SMILESCCNC(=O)Cn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C13H16ClN3O/c1-3-15-13(18)8-17-11-5-4-9(2)6-10(11)16-12(17)7-14/h4-6H,3,7-8H2,1-2H3,(H,15,18)
InChIKeyMLBKBNOZLAKPEZ-UHFFFAOYSA-N
XLogP2.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.22
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-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43661028
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
2-(2-ethyl-5-methylbenzimidazol-1-yl)acetic acid
CID 84786090
3-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 82770724
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide (CID 43661207) is 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide is CCNC(=O)Cn1c(CCl)nc2cc(C)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide?
The InChIKey is MLBKBNOZLAKPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-15-13(18)8-17-11-5-4-9(2)6-10(11)16-12(17)7-14/h4-6H,3,7-8H2,1-2H3,(H,15,18).
What are the key properties of 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide?
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide has a molecular weight of 265.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide is sourced from PubChem (CID 43661207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).