2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole

C15H16ClIN4 — CID 66081841

IUPAC2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
SMILESCC(Cn1ccnc1)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H16ClIN4/c1-11(9-20-7-6-18-10-20)21-14-3-2-12(17)8-13(14)19-15(21)4-5-16/h2-3,6-8,10-11H,4-5,9H2,1H3
InChIKeyXVNASYDRKKBPTP-UHFFFAOYSA-N
MW414.68 g/mol
LogP3.88
Rot. Bonds5

About 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole

2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole (PubChem CID 66081841) has the molecular formula C15H16ClIN4 and a molecular weight of 414.68 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
PubChem CID66081841
Molecular FormulaC15H16ClIN4
Molecular Weight414.68 g/mol
Exact Mass414.01
IUPAC Name2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
SMILESCC(Cn1ccnc1)n1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H16ClIN4/c1-11(9-20-7-6-18-10-20)21-14-3-2-12(17)8-13(14)19-15(21)4-5-16/h2-3,6-8,10-11H,4-5,9H2,1H3
InChIKeyXVNASYDRKKBPTP-UHFFFAOYSA-N
XLogP3.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 53.88
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-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole
CID 61482854
2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole
CID 66080837
2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
CID 66082234
6-bromo-2-(2-chloroethyl)-3-(1-imidazol-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79278608
6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 116738903
2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715567
2-(2-chloroethyl)-5-fluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazole
CID 61461245
2-(2-chloroethyl)-5-iodo-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 66082053
7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
CID 66082460
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole (CID 66081841) is 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole is CC(Cn1ccnc1)n1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole?
The InChIKey is XVNASYDRKKBPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClIN4/c1-11(9-20-7-6-18-10-20)21-14-3-2-12(17)8-13(14)19-15(21)4-5-16/h2-3,6-8,10-11H,4-5,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole?
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole has a molecular weight of 414.68 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole is sourced from PubChem (CID 66081841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).