2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine

C15H21ClIN3O — CID 66080868

IUPAC2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
SMILESCOCCN(C)CCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H21ClIN3O/c1-19(9-10-21-2)7-8-20-14-4-3-12(17)11-13(14)18-15(20)5-6-16/h3-4,11H,5-10H2,1-2H3
InChIKeyAHHCYYVZMQBREL-UHFFFAOYSA-N
MW421.71 g/mol
LogP3.00
Rot. Bonds8

About 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine

2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine (PubChem CID 66080868) has the molecular formula C15H21ClIN3O and a molecular weight of 421.71 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
PubChem CID66080868
Molecular FormulaC15H21ClIN3O
Molecular Weight421.71 g/mol
Exact Mass421.04
IUPAC Name2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
SMILESCOCCN(C)CCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H21ClIN3O/c1-19(9-10-21-2)7-8-20-14-4-3-12(17)11-13(14)18-15(20)5-6-16/h3-4,11H,5-10H2,1-2H3
InChIKeyAHHCYYVZMQBREL-UHFFFAOYSA-N
XLogP3.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.71
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62845041
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 115322997
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N-ethyl-N-methylethanamine
CID 79292261
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406837

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The IUPAC name of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine (CID 66080868) is 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine.
What is the SMILES notation for 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The canonical SMILES for 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine is COCCN(C)CCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
The InChIKey is AHHCYYVZMQBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClIN3O/c1-19(9-10-21-2)7-8-20-14-4-3-12(17)11-13(14)18-15(20)5-6-16/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine?
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine has a molecular weight of 421.71 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine is sourced from PubChem (CID 66080868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).