2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole

C18H19ClN2O — CID 50754084

IUPAC2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole
SMILESCCc1ccc2nc(COc3cc(C)c(Cl)c(C)c3)[nH]c2c1
InChIInChI=1S/C18H19ClN2O/c1-4-13-5-6-15-16(9-13)21-17(20-15)10-22-14-7-11(2)18(19)12(3)8-14/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyOUELQENLYMMVQP-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.97
Rot. Bonds4

About 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole

2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole (PubChem CID 50754084) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole
PubChem CID50754084
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole
SMILESCCc1ccc2nc(COc3cc(C)c(Cl)c(C)c3)[nH]c2c1
InChIInChI=1S/C18H19ClN2O/c1-4-13-5-6-15-16(9-13)21-17(20-15)10-22-14-7-11(2)18(19)12(3)8-14/h5-9H,4,10H2,1-3H3,(H,20,21)
InChIKeyOUELQENLYMMVQP-UHFFFAOYSA-N
XLogP4.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole?
The IUPAC name of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole (CID 50754084) is 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole is CCc1ccc2nc(COc3cc(C)c(Cl)c(C)c3)[nH]c2c1.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole?
The InChIKey is OUELQENLYMMVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-4-13-5-6-15-16(9-13)21-17(20-15)10-22-14-7-11(2)18(19)12(3)8-14/h5-9H,4,10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole?
2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole has a molecular weight of 314.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylphenoxy)methyl]-6-ethyl-1H-benzimidazole is sourced from PubChem (CID 50754084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).