1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

C25H34N2O — CID 16997577

IUPAC1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCCCCCCCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21
InChIInChI=1S/C25H34N2O/c1-5-6-7-8-11-16-27-23-13-10-9-12-22(23)26-25(27)18-28-24-17-20(4)14-15-21(24)19(2)3/h9-10,12-15,17,19H,5-8,11,16,18H2,1-4H3
InChIKeyRBXXSTBINVNOPX-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.02
Rot. Bonds10

About 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole

1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (PubChem CID 16997577) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
PubChem CID16997577
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
SMILESCCCCCCCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21
InChIInChI=1S/C25H34N2O/c1-5-6-7-8-11-16-27-23-13-10-9-12-22(23)26-25(27)18-28-24-17-20(4)14-15-21(24)19(2)3/h9-10,12-15,17,19H,5-8,11,16,18H2,1-4H3
InChIKeyRBXXSTBINVNOPX-UHFFFAOYSA-N
XLogP7.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.02
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

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
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
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997636
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
2-(methoxymethyl)-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996886
2-[(2-chlorophenoxy)methyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16997336
2-ethyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996412
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(naphthalen-1-ylmethyl)benzimidazole
CID 5088782
1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
CID 18879267

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole (CID 16997577) is 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is CCCCCCCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21.
What is the InChIKey of 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
The InChIKey is RBXXSTBINVNOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-5-6-7-8-11-16-27-23-13-10-9-12-22(23)26-25(27)18-28-24-17-20(4)14-15-21(24)19(2)3/h9-10,12-15,17,19H,5-8,11,16,18H2,1-4H3.
What are the key properties of 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole?
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole has a molecular weight of 378.56 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).