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

C21H26N2O — CID 18878149

IUPAC2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCC(C)C)c1
InChIInChI=1S/C21H26N2O/c1-15(2)11-12-23-19-8-6-5-7-18(19)22-21(23)14-24-20-13-16(3)9-10-17(20)4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyQGCVXRGJDQFQEL-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.28
Rot. Bonds6

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

2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole (PubChem CID 18878149) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
PubChem CID18878149
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCC(C)C)c1
InChIInChI=1S/C21H26N2O/c1-15(2)11-12-23-19-8-6-5-7-18(19)22-21(23)14-24-20-13-16(3)9-10-17(20)4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyQGCVXRGJDQFQEL-UHFFFAOYSA-N
XLogP5.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetonitrile
CID 39151486
2-[(2,4-dimethylphenoxy)methyl]-1-(2-methylpropyl)benzimidazole
CID 46310807
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16998038
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
1-[2-(2,5-dimethylphenoxy)ethyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999241
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2,5-dimethylphenoxy)methyl]-1-(naphthalen-2-ylmethyl)benzimidazole
CID 18878170
2-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079
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-(3-methylbutyl)benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole (CID 18878149) is 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole is Cc1ccc(C)c(OCc2nc3ccccc3n2CCC(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole?
The InChIKey is QGCVXRGJDQFQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15(2)11-12-23-19-8-6-5-7-18(19)22-21(23)14-24-20-13-16(3)9-10-17(20)4/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole?
2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole has a molecular weight of 322.45 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole is sourced from PubChem (CID 18878149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).