1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole

C26H28N2O3 — CID 16998119

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
SMILESCOc1cccc(OCc2nc3ccccc3n2CCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C26H28N2O3/c1-19-12-13-20(2)25(16-19)30-15-7-14-28-24-11-5-4-10-23(24)27-26(28)18-31-22-9-6-8-21(17-22)29-3/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3
InChIKeyWSIIMNMLOSORGB-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.71
Rot. Bonds9

About 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole

1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole (PubChem CID 16998119) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
PubChem CID16998119
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
SMILESCOc1cccc(OCc2nc3ccccc3n2CCCOc2cc(C)ccc2C)c1
InChIInChI=1S/C26H28N2O3/c1-19-12-13-20(2)25(16-19)30-15-7-14-28-24-11-5-4-10-23(24)27-26(28)18-31-22-9-6-8-21(17-22)29-3/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3
InChIKeyWSIIMNMLOSORGB-UHFFFAOYSA-N
XLogP5.71
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997655
1-[4-(3-methoxyphenoxy)butyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997784
1-[2-(2,5-dimethylphenoxy)ethyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999241
2-(2,5-dimethylphenoxy)-N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 16971317
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
2-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
2-(methoxymethyl)-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 3287715
2-(methoxymethyl)-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996931

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole (CID 16998119) is 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole is COc1cccc(OCc2nc3ccccc3n2CCCOc2cc(C)ccc2C)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole?
The InChIKey is WSIIMNMLOSORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-19-12-13-20(2)25(16-19)30-15-7-14-28-24-11-5-4-10-23(24)27-26(28)18-31-22-9-6-8-21(17-22)29-3/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole?
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole has a molecular weight of 416.52 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16998119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).