2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole

C16H18ClIN2 — CID 66081644

IUPAC2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C(C1CC1)C1CC1
InChIInChI=1S/C16H18ClIN2/c1-9(17)16-19-13-8-12(18)6-7-14(13)20(16)15(10-2-3-10)11-4-5-11/h6-11,15H,2-5H2,1H3
InChIKeyWDNXNZWQPLFXPX-UHFFFAOYSA-N
MW400.69 g/mol
LogP5.30
Rot. Bonds4

About 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole

2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole (PubChem CID 66081644) has the molecular formula C16H18ClIN2 and a molecular weight of 400.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
PubChem CID66081644
Molecular FormulaC16H18ClIN2
Molecular Weight400.69 g/mol
Exact Mass400.02
IUPAC Name2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C(C1CC1)C1CC1
InChIInChI=1S/C16H18ClIN2/c1-9(17)16-19-13-8-12(18)6-7-14(13)20(16)15(10-2-3-10)11-4-5-11/h6-11,15H,2-5H2,1H3
InChIKeyWDNXNZWQPLFXPX-UHFFFAOYSA-N
XLogP5.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.30
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-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
CID 66081871
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
6-chloro-2-(1-chloroethyl)-1-(dicyclopropylmethyl)benzimidazole
CID 115471255
2-(chloromethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081645
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
CID 83019195
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
CID 66080093
2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66082268
2-(1-chloroethyl)-1-(1-cyclopropylethyl)-5-(trifluoromethyl)benzimidazole
CID 115502219
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole (CID 66081644) is 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole is CC(Cl)c1nc2cc(I)ccc2n1C(C1CC1)C1CC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole?
The InChIKey is WDNXNZWQPLFXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClIN2/c1-9(17)16-19-13-8-12(18)6-7-14(13)20(16)15(10-2-3-10)11-4-5-11/h6-11,15H,2-5H2,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole?
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole has a molecular weight of 400.69 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66081644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).