2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole

C16H15ClIN3 — CID 66081464

IUPAC2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
SMILESCc1cccnc1Cn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C16H15ClIN3/c1-11-3-2-8-19-14(11)10-21-15-5-4-12(18)9-13(15)20-16(21)6-7-17/h2-5,8-9H,6-7,10H2,1H3
InChIKeyHMQWQIIRYQCNQM-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.17
Rot. Bonds4

About 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole

2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole (PubChem CID 66081464) has the molecular formula C16H15ClIN3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
PubChem CID66081464
Molecular FormulaC16H15ClIN3
Molecular Weight411.67 g/mol
Exact Mass411.00
IUPAC Name2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
SMILESCc1cccnc1Cn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C16H15ClIN3/c1-11-3-2-8-19-14(11)10-21-15-5-4-12(18)9-13(15)20-16(21)6-7-17/h2-5,8-9H,6-7,10H2,1H3
InChIKeyHMQWQIIRYQCNQM-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.17
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-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115553484
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406837
6-bromo-2-(chloromethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 65346157
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
1-[(5-bromothiophen-2-yl)methyl]-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66079891
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 112651453
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole (CID 66081464) is 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole is Cc1cccnc1Cn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
The InChIKey is HMQWQIIRYQCNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClIN3/c1-11-3-2-8-19-14(11)10-21-15-5-4-12(18)9-13(15)20-16(21)6-7-17/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole has a molecular weight of 411.67 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-iodo-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 66081464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).