2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole

C14H19ClN2O3 — CID 83008681

IUPAC2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole
SMILESCCOCCn1c(CCl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H19ClN2O3/c1-4-20-6-5-17-11-8-13(19-3)12(18-2)7-10(11)16-14(17)9-15/h7-8H,4-6,9H2,1-3H3
InChIKeyLLTPTUYEVLJITR-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.83
Rot. Bonds7

About 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole

2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole (PubChem CID 83008681) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole
PubChem CID83008681
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole
SMILESCCOCCn1c(CCl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H19ClN2O3/c1-4-20-6-5-17-11-8-13(19-3)12(18-2)7-10(11)16-14(17)9-15/h7-8H,4-6,9H2,1-3H3
InChIKeyLLTPTUYEVLJITR-UHFFFAOYSA-N
XLogP2.83
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
5-bromo-2-(chloromethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43660258
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
2-[6-chloro-1-(2-ethoxyethyl)benzimidazol-2-yl]ethanamine
CID 46309314
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5,6-dimethoxybenzimidazole
CID 83003902
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)-5-(trifluoromethyl)benzimidazole
CID 46309205
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
CID 83003880

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole (CID 83008681) is 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole is CCOCCn1c(CCl)nc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole?
The InChIKey is LLTPTUYEVLJITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-20-6-5-17-11-8-13(19-3)12(18-2)7-10(11)16-14(17)9-15/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole?
2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole has a molecular weight of 298.77 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole is sourced from PubChem (CID 83008681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).