2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole

C29H34N2O2 — CID 16998023

IUPAC2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccccc2C(C)C)c1
InChIInChI=1S/C29H34N2O2/c1-21(2)24-11-5-8-14-27(24)32-18-10-9-17-31-26-13-7-6-12-25(26)30-29(31)20-33-28-19-22(3)15-16-23(28)4/h5-8,11-16,19,21H,9-10,17-18,20H2,1-4H3
InChIKeyZLHYDLNKONKHNA-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.21
Rot. Bonds10

About 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole

2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole (PubChem CID 16998023) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
PubChem CID16998023
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccccc2C(C)C)c1
InChIInChI=1S/C29H34N2O2/c1-21(2)24-11-5-8-14-27(24)32-18-10-9-17-31-26-13-7-6-12-25(26)30-29(31)20-33-28-19-22(3)15-16-23(28)4/h5-8,11-16,19,21H,9-10,17-18,20H2,1-4H3
InChIKeyZLHYDLNKONKHNA-UHFFFAOYSA-N
XLogP7.21
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997577
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 18879368
2-[(3-methylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16997901
1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997655
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997636
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
CID 18878149
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole (CID 16998023) is 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole is Cc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccccc2C(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
The InChIKey is ZLHYDLNKONKHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21(2)24-11-5-8-14-27(24)32-18-10-9-17-31-26-13-7-6-12-25(26)30-29(31)20-33-28-19-22(3)15-16-23(28)4/h5-8,11-16,19,21H,9-10,17-18,20H2,1-4H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole has a molecular weight of 442.60 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16998023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).