2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole

C26H27ClN2O — CID 16995841

IUPAC2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole
SMILESCc1cccc(OCCCCn2c(Cc3ccc(Cl)cc3)nc3ccccc32)c1C
InChIInChI=1S/C26H27ClN2O/c1-19-8-7-11-25(20(19)2)30-17-6-5-16-29-24-10-4-3-9-23(24)28-26(29)18-21-12-14-22(27)15-13-21/h3-4,7-15H,5-6,16-18H2,1-2H3
InChIKeyNGIKKVAXJKMTSU-UHFFFAOYSA-N
MW418.97 g/mol
LogP6.76
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole

2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole (PubChem CID 16995841) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole
PubChem CID16995841
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole
SMILESCc1cccc(OCCCCn2c(Cc3ccc(Cl)cc3)nc3ccccc32)c1C
InChIInChI=1S/C26H27ClN2O/c1-19-8-7-11-25(20(19)2)30-17-6-5-16-29-24-10-4-3-9-23(24)28-26(29)18-21-12-14-22(27)15-13-21/h3-4,7-15H,5-6,16-18H2,1-2H3
InChIKeyNGIKKVAXJKMTSU-UHFFFAOYSA-N
XLogP6.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 18878462
1-[4-(2,3-dimethylphenoxy)butyl]-2-methylbenzimidazole
CID 16995249
2-(4-chlorophenyl)-N-[2-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979441
1-[3-(2,3-dimethylphenoxy)propyl]-2-(methoxymethyl)benzimidazole
CID 16996898
2-[(4-chlorophenyl)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 18878460
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995940
2-[(4-chlorophenyl)methyl]-1-hexylbenzimidazole
CID 18878400
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole
CID 16998981
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16995848
2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16995610

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole (CID 16995841) is 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole is Cc1cccc(OCCCCn2c(Cc3ccc(Cl)cc3)nc3ccccc32)c1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole?
The InChIKey is NGIKKVAXJKMTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-19-8-7-11-25(20(19)2)30-17-6-5-16-29-24-10-4-3-9-23(24)28-26(29)18-21-12-14-22(27)15-13-21/h3-4,7-15H,5-6,16-18H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole?
2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole has a molecular weight of 418.97 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16995841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).