2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole

C22H28N2O — CID 17000411

IUPAC2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(C(C)(C)C)nc3ccccc32)c(C)c1
InChIInChI=1S/C22H28N2O/c1-16-11-12-20(17(2)15-16)25-14-8-13-24-19-10-7-6-9-18(19)23-21(24)22(3,4)5/h6-7,9-12,15H,8,13-14H2,1-5H3
InChIKeyIDPBGRDJLNWEON-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.42
Rot. Bonds5

About 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole

2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole (PubChem CID 17000411) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
PubChem CID17000411
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(C(C)(C)C)nc3ccccc32)c(C)c1
InChIInChI=1S/C22H28N2O/c1-16-11-12-20(17(2)15-16)25-14-8-13-24-19-10-7-6-9-18(19)23-21(24)22(3,4)5/h6-7,9-12,15H,8,13-14H2,1-5H3
InChIKeyIDPBGRDJLNWEON-UHFFFAOYSA-N
XLogP5.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.42
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-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propan-2-ol
CID 19242272
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824
1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
CID 17000296
2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 16995586
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
2-[(4-chlorophenyl)methyl]-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 18878462
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-(trifluoromethyl)benzimidazole
CID 16996795
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
1-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
1-[3-(2,5-dimethylphenoxy)propyl]-2-(2-methylphenyl)benzimidazole
CID 17000668

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole (CID 17000411) is 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole is Cc1ccc(OCCCn2c(C(C)(C)C)nc3ccccc32)c(C)c1.
What is the InChIKey of 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
The InChIKey is IDPBGRDJLNWEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16-11-12-20(17(2)15-16)25-14-8-13-24-19-10-7-6-9-18(19)23-21(24)22(3,4)5/h6-7,9-12,15H,8,13-14H2,1-5H3.
What are the key properties of 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole?
2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole has a molecular weight of 336.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 17000411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).