1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole

C22H22N2OS — CID 17000296

IUPAC1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
SMILESCc1ccc(OCCCn2c(-c3cccs3)nc3ccccc32)c(C)c1
InChIInChI=1S/C22H22N2OS/c1-16-10-11-20(17(2)15-16)25-13-6-12-24-19-8-4-3-7-18(19)23-22(24)21-9-5-14-26-21/h3-5,7-11,14-15H,6,12-13H2,1-2H3
InChIKeyLAVSHQLGANXLAZ-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.85
Rot. Bonds6

About 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole

1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole (PubChem CID 17000296) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
PubChem CID17000296
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
SMILESCc1ccc(OCCCn2c(-c3cccs3)nc3ccccc32)c(C)c1
InChIInChI=1S/C22H22N2OS/c1-16-10-11-20(17(2)15-16)25-13-6-12-24-19-8-4-3-7-18(19)23-22(24)21-9-5-14-26-21/h3-5,7-11,14-15H,6,12-13H2,1-2H3
InChIKeyLAVSHQLGANXLAZ-UHFFFAOYSA-N
XLogP5.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.85
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-[4-(2-methylphenoxy)butyl]-2-thiophen-2-ylbenzimidazole
CID 4230135
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 17000411
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824
1-[2-(3-methylphenoxy)ethyl]-2-thiophen-2-ylbenzimidazole
CID 17000282
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-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
1-[3-(2,5-dimethylphenoxy)propyl]-2-(2-methylphenyl)benzimidazole
CID 17000668

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole?
The IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole (CID 17000296) is 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole.
What is the SMILES notation for 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole?
The canonical SMILES for 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole is Cc1ccc(OCCCn2c(-c3cccs3)nc3ccccc32)c(C)c1.
What is the InChIKey of 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole?
The InChIKey is LAVSHQLGANXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-16-10-11-20(17(2)15-16)25-13-6-12-24-19-8-4-3-7-18(19)23-22(24)21-9-5-14-26-21/h3-5,7-11,14-15H,6,12-13H2,1-2H3.
What are the key properties of 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole?
1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole has a molecular weight of 362.50 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole is sourced from PubChem (CID 17000296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).