2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole

C14H18ClIN2O — CID 82943666

IUPAC2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C14H18ClIN2O/c1-2-7-19-8-3-6-18-13-5-4-11(16)9-12(13)17-14(18)10-15/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyDBGOBYJJNNWXIM-UHFFFAOYSA-N
MW392.67 g/mol
LogP4.20
Rot. Bonds7

About 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole

2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole (PubChem CID 82943666) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
PubChem CID82943666
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC Name2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C14H18ClIN2O/c1-2-7-19-8-3-6-18-13-5-4-11(16)9-12(13)17-14(18)10-15/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyDBGOBYJJNNWXIM-UHFFFAOYSA-N
XLogP4.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43660258
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686278
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole (CID 82943666) is 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole is CCCOCCCn1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole?
The InChIKey is DBGOBYJJNNWXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIN2O/c1-2-7-19-8-3-6-18-13-5-4-11(16)9-12(13)17-14(18)10-15/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole?
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole has a molecular weight of 392.67 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole is sourced from PubChem (CID 82943666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).