5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole

C26H27ClN2O3 — CID 46309847

IUPAC5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole
SMILESCOc1ccc(CCn2c(COc3ccc(C)cc3C)nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C26H27ClN2O3/c1-17-5-9-23(18(2)13-17)32-16-26-28-21-15-20(27)7-8-22(21)29(26)12-11-19-6-10-24(30-3)25(14-19)31-4/h5-10,13-15H,11-12,16H2,1-4H3
InChIKeyBUDVRSPHRHXOJI-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.15
Rot. Bonds8

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

5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole (PubChem CID 46309847) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole
PubChem CID46309847
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole
SMILESCOc1ccc(CCn2c(COc3ccc(C)cc3C)nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C26H27ClN2O3/c1-17-5-9-23(18(2)13-17)32-16-26-28-21-15-20(27)7-8-22(21)29(26)12-11-19-6-10-24(30-3)25(14-19)31-4/h5-10,13-15H,11-12,16H2,1-4H3
InChIKeyBUDVRSPHRHXOJI-UHFFFAOYSA-N
XLogP6.15
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[(2,4-dimethylphenoxy)methyl]-1-(2-ethoxyethyl)benzimidazole
CID 46309290
6-chloro-2-[(2,4-dimethylphenoxy)methyl]-1-(2-methoxyethyl)benzimidazole
CID 46309156
2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole
CID 46309807
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
6-chloro-2-[(2,4-dimethylphenoxy)methyl]-1-methylbenzimidazole
CID 46310370
6-chloro-2-[(2,4-dimethylphenoxy)methyl]-1-(2-ethoxyethyl)benzimidazole
CID 46309291
1-[6-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]-N-methylmethanamine
CID 46309861
5-chloro-2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310881
2-[(4-chlorophenyl)methyl]-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 18878462
3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308855
4-[3-[6-chloro-2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]propyl]morpholine
CID 46309567

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole?
The IUPAC name of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole (CID 46309847) is 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole?
The canonical SMILES for 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole is COc1ccc(CCn2c(COc3ccc(C)cc3C)nc3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole?
The InChIKey is BUDVRSPHRHXOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-17-5-9-23(18(2)13-17)32-16-26-28-21-15-20(27)7-8-22(21)29(26)12-11-19-6-10-24(30-3)25(14-19)31-4/h5-10,13-15H,11-12,16H2,1-4H3.
What are the key properties of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole?
5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole has a molecular weight of 450.97 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,4-dimethylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 46309847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).