2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide

C13H15ClIN3O — CID 114134878

IUPAC2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)Cn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H15ClIN3O/c1-3-17(2)13(19)8-18-11-5-4-9(15)6-10(11)16-12(18)7-14/h4-6H,3,7-8H2,1-2H3
InChIKeyKPQPVCFWGLPIII-UHFFFAOYSA-N
MW391.64 g/mol
LogP2.86
Rot. Bonds4

About 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide

2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide (PubChem CID 114134878) has the molecular formula C13H15ClIN3O and a molecular weight of 391.64 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide
PubChem CID114134878
Molecular FormulaC13H15ClIN3O
Molecular Weight391.64 g/mol
Exact Mass390.99
IUPAC Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)Cn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H15ClIN3O/c1-3-17(2)13(19)8-18-11-5-4-9(15)6-10(11)16-12(18)7-14/h4-6H,3,7-8H2,1-2H3
InChIKeyKPQPVCFWGLPIII-UHFFFAOYSA-N
XLogP2.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.64
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
CID 66082419
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
CID 103593940
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide
CID 66080655
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686278
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
CID 43661207

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide (CID 114134878) is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide is CCN(C)C(=O)Cn1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide?
The InChIKey is KPQPVCFWGLPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3O/c1-3-17(2)13(19)8-18-11-5-4-9(15)6-10(11)16-12(18)7-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide?
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide has a molecular weight of 391.64 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 114134878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).