1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

C30H36N2O2 — CID 16997646

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCCOc2c(C)cccc2C)c1
InChIInChI=1S/C30H36N2O2/c1-21(2)25-16-15-22(3)19-28(25)34-20-29-31-26-13-6-7-14-27(26)32(29)17-8-9-18-33-30-23(4)11-10-12-24(30)5/h6-7,10-16,19,21H,8-9,17-18,20H2,1-5H3
InChIKeyXMYXHARYHVZPOI-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.52
Rot. Bonds10

About 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (PubChem CID 16997646) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
PubChem CID16997646
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCCOc2c(C)cccc2C)c1
InChIInChI=1S/C30H36N2O2/c1-21(2)25-16-15-22(3)19-28(25)34-20-29-31-26-13-6-7-14-27(26)32(29)17-8-9-18-33-30-23(4)11-10-12-24(30)5/h6-7,10-16,19,21H,8-9,17-18,20H2,1-5H3
InChIKeyXMYXHARYHVZPOI-UHFFFAOYSA-N
XLogP7.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.52
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

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
1-[4-(3-methoxyphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997655
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997636
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(naphthalen-1-ylmethyl)benzimidazole
CID 5088782
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
CID 18879267
2-(2-methylphenyl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879213
2-(methoxymethyl)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996886

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (CID 16997646) is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2CCCCOc2c(C)cccc2C)c1.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The InChIKey is XMYXHARYHVZPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-21(2)25-16-15-22(3)19-28(25)34-20-29-31-26-13-6-7-14-27(26)32(29)17-8-9-18-33-30-23(4)11-10-12-24(30)5/h6-7,10-16,19,21H,8-9,17-18,20H2,1-5H3.
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole has a molecular weight of 456.63 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).