2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole

C21H25ClN2O2 — CID 46309807

IUPAC2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole
SMILESCOc1ccc(CCn2c(C(C)(C)C)nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C21H25ClN2O2/c1-21(2,3)20-23-16-13-15(22)7-8-17(16)24(20)11-10-14-6-9-18(25-4)19(12-14)26-5/h6-9,12-13H,10-11H2,1-5H3
InChIKeyZNUHBEHIIDXMBV-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.25
Rot. Bonds5

About 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole

2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole (PubChem CID 46309807) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole
PubChem CID46309807
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole
SMILESCOc1ccc(CCn2c(C(C)(C)C)nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C21H25ClN2O2/c1-21(2,3)20-23-16-13-15(22)7-8-17(16)24(20)11-10-14-6-9-18(25-4)19(12-14)26-5/h6-9,12-13H,10-11H2,1-5H3
InChIKeyZNUHBEHIIDXMBV-UHFFFAOYSA-N
XLogP5.25
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole
CID 46309795
1-[5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]ethanol
CID 46309801
5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole
CID 46309847
5-chloro-2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310881
1-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]-N-methylmethanamine
CID 46309861
3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308855
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30398563
2-(2-tert-butyl-5,6-dimethoxybenzimidazol-1-yl)ethanol
CID 82149367
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772
3-(2-tert-butyl-5,6-dimethoxybenzimidazol-1-yl)propan-1-ol
CID 82149576
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573923

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole?
The IUPAC name of 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole (CID 46309807) is 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole is COc1ccc(CCn2c(C(C)(C)C)nc3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole?
The InChIKey is ZNUHBEHIIDXMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-21(2,3)20-23-16-13-15(22)7-8-17(16)24(20)11-10-14-6-9-18(25-4)19(12-14)26-5/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole?
2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole has a molecular weight of 372.90 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole is sourced from PubChem (CID 46309807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).