1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole

C21H26N2O — CID 122190777

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole
SMILESCCc1nc2ccc(C)cc2n1CCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O/c1-5-21-22-19-10-7-15(2)13-20(19)23(21)11-6-12-24-18-9-8-16(3)17(4)14-18/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyMGVSXKZTYBGACY-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.99
Rot. Bonds6

About 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole

1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole (PubChem CID 122190777) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole
PubChem CID122190777
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole
SMILESCCc1nc2ccc(C)cc2n1CCCOc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O/c1-5-21-22-19-10-7-15(2)13-20(19)23(21)11-6-12-24-18-9-8-16(3)17(4)14-18/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyMGVSXKZTYBGACY-UHFFFAOYSA-N
XLogP4.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole (CID 122190777) is 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole is CCc1nc2ccc(C)cc2n1CCCOc1ccc(C)c(C)c1.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole?
The InChIKey is MGVSXKZTYBGACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-5-21-22-19-10-7-15(2)13-20(19)23(21)11-6-12-24-18-9-8-16(3)17(4)14-18/h7-10,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole?
1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole has a molecular weight of 322.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]-2-ethyl-6-methylbenzimidazole is sourced from PubChem (CID 122190777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).