2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole

C16H23ClN2O2 — CID 83003669

IUPAC2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
SMILESCCC(C)(C)n1c(C(C)Cl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H23ClN2O2/c1-7-16(3,4)19-12-9-14(21-6)13(20-5)8-11(12)18-15(19)10(2)17/h8-10H,7H2,1-6H3
InChIKeyXZAOECQXWGQBFS-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.50
Rot. Bonds5

About 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole

2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole (PubChem CID 83003669) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
PubChem CID83003669
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
SMILESCCC(C)(C)n1c(C(C)Cl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H23ClN2O2/c1-7-16(3,4)19-12-9-14(21-6)13(20-5)8-11(12)18-15(19)10(2)17/h8-10H,7H2,1-6H3
InChIKeyXZAOECQXWGQBFS-UHFFFAOYSA-N
XLogP4.50
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole (CID 83003669) is 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole is CCC(C)(C)n1c(C(C)Cl)nc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole?
The InChIKey is XZAOECQXWGQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-7-16(3,4)19-12-9-14(21-6)13(20-5)8-11(12)18-15(19)10(2)17/h8-10H,7H2,1-6H3.
What are the key properties of 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole?
2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole has a molecular weight of 310.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole is sourced from PubChem (CID 83003669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).