2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide

C12H13ClIN3O — CID 66082419

IUPAC2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C12H13ClIN3O/c1-16(2)12(18)7-17-10-4-3-8(14)5-9(10)15-11(17)6-13/h3-5H,6-7H2,1-2H3
InChIKeyIXBPOBISJAEEII-UHFFFAOYSA-N
MW377.61 g/mol
LogP2.47
Rot. Bonds3

About 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide

2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide (PubChem CID 66082419) has the molecular formula C12H13ClIN3O and a molecular weight of 377.61 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
PubChem CID66082419
Molecular FormulaC12H13ClIN3O
Molecular Weight377.61 g/mol
Exact Mass376.98
IUPAC Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C12H13ClIN3O/c1-16(2)12(18)7-17-10-4-3-8(14)5-9(10)15-11(17)6-13/h3-5H,6-7H2,1-2H3
InChIKeyIXBPOBISJAEEII-UHFFFAOYSA-N
XLogP2.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 52.47
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-ethyl-N-methylacetamide
CID 114134878
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-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 79291879
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
CID 80522671
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-dimethylacetamide
CID 79302530
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide (CID 66082419) is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is IXBPOBISJAEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3O/c1-16(2)12(18)7-17-10-4-3-8(14)5-9(10)15-11(17)6-13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide?
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 377.61 g/mol, XLogP of 2.47, 3 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,N-dimethylacetamide is sourced from PubChem (CID 66082419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).