1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole

C21H26N2O — CID 16995055

IUPAC1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
SMILESCc1ccc(OCCCCn2cnc3cc(C)c(C)cc32)c(C)c1
InChIInChI=1S/C21H26N2O/c1-15-7-8-21(18(4)11-15)24-10-6-5-9-23-14-22-19-12-16(2)17(3)13-20(19)23/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeySUOHDOKDBFGBFZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole

1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole (PubChem CID 16995055) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
PubChem CID16995055
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
SMILESCc1ccc(OCCCCn2cnc3cc(C)c(C)cc32)c(C)c1
InChIInChI=1S/C21H26N2O/c1-15-7-8-21(18(4)11-15)24-10-6-5-9-23-14-22-19-12-16(2)17(3)13-20(19)23/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeySUOHDOKDBFGBFZ-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,4-dimethylphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 16995013
1-[4-(2,5-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995057
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
CID 2949443
5,6-dimethyl-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 962401
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 2977634
5,6-dimethyl-1-nonylbenzimidazole
CID 16994999
1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 2231812
1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethylbenzimidazole
CID 2232290
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995047
3-(5,6-dimethylbenzimidazol-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 861961
1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole
CID 115650935

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole (CID 16995055) is 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole is Cc1ccc(OCCCCn2cnc3cc(C)c(C)cc32)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole?
The InChIKey is SUOHDOKDBFGBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-7-8-21(18(4)11-15)24-10-6-5-9-23-14-22-19-12-16(2)17(3)13-20(19)23/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole?
1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole has a molecular weight of 322.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 16995055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).