2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole

C25H26N2O — CID 16995586

IUPAC2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(Cc3ccccc3)nc3ccccc32)c(C)c1
InChIInChI=1S/C25H26N2O/c1-19-13-14-24(20(2)17-19)28-16-8-15-27-23-12-7-6-11-22(23)26-25(27)18-21-9-4-3-5-10-21/h3-7,9-14,17H,8,15-16,18H2,1-2H3
InChIKeyCIMIXNUGDABHKE-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.71
Rot. Bonds7

About 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole

2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole (PubChem CID 16995586) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
PubChem CID16995586
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(Cc3ccccc3)nc3ccccc32)c(C)c1
InChIInChI=1S/C25H26N2O/c1-19-13-14-24(20(2)17-19)28-16-8-15-27-23-12-7-6-11-22(23)26-25(27)18-21-9-4-3-5-10-21/h3-7,9-14,17H,8,15-16,18H2,1-2H3
InChIKeyCIMIXNUGDABHKE-UHFFFAOYSA-N
XLogP5.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.71
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-(2,4-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995939
1-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-phenylethyl)benzimidazole
CID 16999468
1-[2-(2,4-dimethylphenoxy)ethyl]-2-[(2-methylphenyl)methyl]benzimidazole
CID 16996115
2-benzyl-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16995599
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 17000411
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
CID 17000296
4-[[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]morpholine
CID 18885145

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole (CID 16995586) is 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole is Cc1ccc(OCCCn2c(Cc3ccccc3)nc3ccccc32)c(C)c1.
What is the InChIKey of 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
The InChIKey is CIMIXNUGDABHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-19-13-14-24(20(2)17-19)28-16-8-15-27-23-12-7-6-11-22(23)26-25(27)18-21-9-4-3-5-10-21/h3-7,9-14,17H,8,15-16,18H2,1-2H3.
What are the key properties of 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole has a molecular weight of 370.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16995586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).