5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole

C20H23ClN2O2 — CID 46309795

IUPAC5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole
SMILESCOc1ccc(CCn2c(C(C)C)nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C20H23ClN2O2/c1-13(2)20-22-16-12-15(21)6-7-17(16)23(20)10-9-14-5-8-18(24-3)19(11-14)25-4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyHOGBPSOPHHDODS-UHFFFAOYSA-N
MW358.87 g/mol
LogP5.07
Rot. Bonds6

About 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole

5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole (PubChem CID 46309795) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole
PubChem CID46309795
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole
SMILESCOc1ccc(CCn2c(C(C)C)nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C20H23ClN2O2/c1-13(2)20-22-16-12-15(21)6-7-17(16)23(20)10-9-14-5-8-18(24-3)19(11-14)25-4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyHOGBPSOPHHDODS-UHFFFAOYSA-N
XLogP5.07
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole?
The IUPAC name of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole (CID 46309795) is 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole.
What is the SMILES notation for 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole?
The canonical SMILES for 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole is COc1ccc(CCn2c(C(C)C)nc3cc(Cl)ccc32)cc1OC.
What is the InChIKey of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole?
The InChIKey is HOGBPSOPHHDODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-13(2)20-22-16-12-15(21)6-7-17(16)23(20)10-9-14-5-8-18(24-3)19(11-14)25-4/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole?
5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole has a molecular weight of 358.87 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole is sourced from PubChem (CID 46309795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).