2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole

C25H34N2O — CID 18877805

IUPAC2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole
SMILESCCCCCCCCCn1c(C(C)Oc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C25H34N2O/c1-4-5-6-7-8-9-12-18-27-24-17-11-10-16-23(24)26-25(27)21(3)28-22-15-13-14-20(2)19-22/h10-11,13-17,19,21H,4-9,12,18H2,1-3H3
InChIKeyVLTZXVNIPHFKSU-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.24
Rot. Bonds11

About 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole

2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole (PubChem CID 18877805) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole.

Molecular Properties

Compound Name2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole
PubChem CID18877805
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole
SMILESCCCCCCCCCn1c(C(C)Oc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C25H34N2O/c1-4-5-6-7-8-9-12-18-27-24-17-11-10-16-23(24)26-25(27)21(3)28-22-15-13-14-20(2)19-22/h10-11,13-17,19,21H,4-9,12,18H2,1-3H3
InChIKeyVLTZXVNIPHFKSU-UHFFFAOYSA-N
XLogP7.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.24
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-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810
2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
CID 18877891
1-(1-nonylbenzimidazol-2-yl)ethanamine
CID 82024716
2-[1-(3-methylphenoxy)ethyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 18877854
2-(1-phenoxypropyl)-1-undecylbenzimidazole
CID 18877986
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-[2-(3,5-dimethylphenoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole
CID 16998835
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
2-[1-(3-methylphenoxy)propyl]-1-(2-methylpropyl)benzimidazole
CID 18877904
1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877957
2-benzhydryl-1-hexadecylbenzimidazole
CID 16987201

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole?
The IUPAC name of 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole (CID 18877805) is 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole.
What is the SMILES notation for 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole?
The canonical SMILES for 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole is CCCCCCCCCn1c(C(C)Oc2cccc(C)c2)nc2ccccc21.
What is the InChIKey of 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole?
The InChIKey is VLTZXVNIPHFKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-4-5-6-7-8-9-12-18-27-24-17-11-10-16-23(24)26-25(27)21(3)28-22-15-13-14-20(2)19-22/h10-11,13-17,19,21H,4-9,12,18H2,1-3H3.
What are the key properties of 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole?
2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole has a molecular weight of 378.56 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole is sourced from PubChem (CID 18877805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).