2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide

C13H16ClN3O3 — CID 83008544

IUPAC2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide
SMILESCOc1cc2nc(CCCl)n(CC(N)=O)c2cc1OC
InChIInChI=1S/C13H16ClN3O3/c1-19-10-5-8-9(6-11(10)20-2)17(7-12(15)18)13(16-8)3-4-14/h5-6H,3-4,7H2,1-2H3,(H2,15,18)
InChIKeyXAOUJJDJMMZLLY-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.32
Rot. Bonds6

About 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide

2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide (PubChem CID 83008544) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide
PubChem CID83008544
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide
SMILESCOc1cc2nc(CCCl)n(CC(N)=O)c2cc1OC
InChIInChI=1S/C13H16ClN3O3/c1-19-10-5-8-9(6-11(10)20-2)17(7-12(15)18)13(16-8)3-4-14/h5-6H,3-4,7H2,1-2H3,(H2,15,18)
InChIKeyXAOUJJDJMMZLLY-UHFFFAOYSA-N
XLogP1.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63597727
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5,6-dimethoxybenzimidazole
CID 83003902
2-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)acetic acid
CID 61364519
2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole
CID 83003668
2-[2-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240518
2-(2-chloroethyl)-5,6-dimethoxy-1-(2-methylcyclopropyl)benzimidazole
CID 83008067
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 115470747
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
10-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)decan-1-amine
CID 92636108
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]acetamide
CID 115322521

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide?
The IUPAC name of 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide (CID 83008544) is 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide is COc1cc2nc(CCCl)n(CC(N)=O)c2cc1OC.
What is the InChIKey of 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide?
The InChIKey is XAOUJJDJMMZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-19-10-5-8-9(6-11(10)20-2)17(7-12(15)18)13(16-8)3-4-14/h5-6H,3-4,7H2,1-2H3,(H2,15,18).
What are the key properties of 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide?
2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide has a molecular weight of 297.74 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide is sourced from PubChem (CID 83008544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).