2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide

C13H16ClN3O — CID 115552973

IUPAC2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C13H16ClN3O/c1-9-4-3-5-10-13(9)17(8-12(18)15-2)11(16-10)6-7-14/h3-5H,6-8H2,1-2H3,(H,15,18)
InChIKeyIUUVLUQPKSWKPO-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide

2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide (PubChem CID 115552973) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
PubChem CID115552973
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C13H16ClN3O/c1-9-4-3-5-10-13(9)17(8-12(18)15-2)11(16-10)6-7-14/h3-5H,6-8H2,1-2H3,(H,15,18)
InChIKeyIUUVLUQPKSWKPO-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-7-methylbenzimidazole
CID 115552693
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553574
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553408
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-7-methylbenzimidazole
CID 114248532
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740
2-(2-chloroethyl)-7-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 115553488

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide (CID 115552973) is 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide?
The InChIKey is IUUVLUQPKSWKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-4-3-5-10-13(9)17(8-12(18)15-2)11(16-10)6-7-14/h3-5H,6-8H2,1-2H3,(H,15,18).
What are the key properties of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide?
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide has a molecular weight of 265.74 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 115552973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).