2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole

C15H18ClIN2 — CID 114101205

IUPAC2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
SMILESCCC1(Cn2c(CCCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C15H18ClIN2/c1-2-15(6-7-15)10-19-13-4-3-11(17)9-12(13)18-14(19)5-8-16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyGQAFNRKDOHCUEC-UHFFFAOYSA-N
MW388.68 g/mol
LogP4.61
Rot. Bonds5

About 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole

2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole (PubChem CID 114101205) has the molecular formula C15H18ClIN2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
PubChem CID114101205
Molecular FormulaC15H18ClIN2
Molecular Weight388.68 g/mol
Exact Mass388.02
IUPAC Name2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
SMILESCCC1(Cn2c(CCCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C15H18ClIN2/c1-2-15(6-7-15)10-19-13-4-3-11(17)9-12(13)18-14(19)5-8-16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyGQAFNRKDOHCUEC-UHFFFAOYSA-N
XLogP4.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.68
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloroethyl)-3-[(1-ethylcyclopropyl)methyl]-5-methylimidazo[4,5-b]pyridine
CID 114101222
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216879
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
CID 107164719
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724940
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406837
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole (CID 114101205) is 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole is CCC1(Cn2c(CCCl)nc3cc(I)ccc32)CC1.
What is the InChIKey of 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole?
The InChIKey is GQAFNRKDOHCUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIN2/c1-2-15(6-7-15)10-19-13-4-3-11(17)9-12(13)18-14(19)5-8-16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole?
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole has a molecular weight of 388.68 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole is sourced from PubChem (CID 114101205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).