2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole

C20H21ClN2O — CID 16999069

IUPAC2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
SMILESC=C(C)Cn1c(C(C)Oc2ccc(Cl)c(C)c2)nc2ccccc21
InChIInChI=1S/C20H21ClN2O/c1-13(2)12-23-19-8-6-5-7-18(19)22-20(23)15(4)24-16-9-10-17(21)14(3)11-16/h5-11,15H,1,12H2,2-4H3
InChIKeyKGWSXACAWQMUKQ-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.71
Rot. Bonds5

About 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole

2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole (PubChem CID 16999069) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
PubChem CID16999069
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
SMILESC=C(C)Cn1c(C(C)Oc2ccc(Cl)c(C)c2)nc2ccccc21
InChIInChI=1S/C20H21ClN2O/c1-13(2)12-23-19-8-6-5-7-18(19)22-20(23)15(4)24-16-9-10-17(21)14(3)11-16/h5-11,15H,1,12H2,2-4H3
InChIKeyKGWSXACAWQMUKQ-UHFFFAOYSA-N
XLogP5.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 16999210
2-[2-[1-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 16999203
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[(3-methylphenyl)methyl]benzimidazole
CID 16999090
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999140
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-cyclohexylethyl)benzimidazole
CID 16999112
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 16999173
1-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 23607145
2-(2-methylphenyl)-N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]acetamide
CID 16973153
N-(2-chloro-4-methylphenyl)-2-[2-[(1R)-1-phenoxyethyl]benzimidazol-1-yl]acetamide
CID 40704872
1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole
CID 51567496

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole?
The IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole (CID 16999069) is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole.
What is the SMILES notation for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole?
The canonical SMILES for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole is C=C(C)Cn1c(C(C)Oc2ccc(Cl)c(C)c2)nc2ccccc21.
What is the InChIKey of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole?
The InChIKey is KGWSXACAWQMUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-13(2)12-23-19-8-6-5-7-18(19)22-20(23)15(4)24-16-9-10-17(21)14(3)11-16/h5-11,15H,1,12H2,2-4H3.
What are the key properties of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole?
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole has a molecular weight of 340.85 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole is sourced from PubChem (CID 16999069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).