2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole

C23H30N2O — CID 57203149

IUPAC2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2ccc(OCCCC(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C23H30N2O/c1-17(2)25-21-10-7-6-9-20(21)24-22(25)18-11-13-19(14-12-18)26-16-8-15-23(3,4)5/h6-7,9-14,17H,8,15-16H2,1-5H3
InChIKeyMTSXEVKYLSNHMK-UHFFFAOYSA-N
MW350.51 g/mol
LogP6.49
Rot. Bonds6

About 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole

2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole (PubChem CID 57203149) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole
PubChem CID57203149
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(-c2ccc(OCCCC(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C23H30N2O/c1-17(2)25-21-10-7-6-9-20(21)24-22(25)18-11-13-19(14-12-18)26-16-8-15-23(3,4)5/h6-7,9-14,17H,8,15-16H2,1-5H3
InChIKeyMTSXEVKYLSNHMK-UHFFFAOYSA-N
XLogP6.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole (CID 57203149) is 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole is CC(C)n1c(-c2ccc(OCCCC(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole?
The InChIKey is MTSXEVKYLSNHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-17(2)25-21-10-7-6-9-20(21)24-22(25)18-11-13-19(14-12-18)26-16-8-15-23(3,4)5/h6-7,9-14,17H,8,15-16H2,1-5H3.
What are the key properties of 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole?
2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole has a molecular weight of 350.51 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 57203149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).