1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole

C28H32N2O2 — CID 18877957

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
SMILESCCC(Oc1cccc(C)c1)c1nc2ccccc2n1CCCOc1cc(C)ccc1C
InChIInChI=1S/C28H32N2O2/c1-5-26(32-23-11-8-10-20(2)18-23)28-29-24-12-6-7-13-25(24)30(28)16-9-17-31-27-19-21(3)14-15-22(27)4/h6-8,10-15,18-19,26H,5,9,16-17H2,1-4H3
InChIKeyXMOHHWNASINWRQ-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.96
Rot. Bonds9

About 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole

1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole (PubChem CID 18877957) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
PubChem CID18877957
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
SMILESCCC(Oc1cccc(C)c1)c1nc2ccccc2n1CCCOc1cc(C)ccc1C
InChIInChI=1S/C28H32N2O2/c1-5-26(32-23-11-8-10-20(2)18-23)28-29-24-12-6-7-13-25(24)30(28)16-9-17-31-27-19-21(3)14-15-22(27)4/h6-8,10-15,18-19,26H,5,9,16-17H2,1-4H3
InChIKeyXMOHHWNASINWRQ-UHFFFAOYSA-N
XLogP6.96
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.96
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-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
CID 18877891
1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878039
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
2-[1-(3-methylphenoxy)propyl]-1-(2-methylpropyl)benzimidazole
CID 18877904
2-[1-(3-methylphenoxy)propyl]-1-[(2,4,6-trimethylphenyl)methyl]benzimidazole
CID 18877927
2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
CID 51430276
2-[1-(3-methylphenoxy)ethyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 18877854
1-[3-(2,5-dimethylphenoxy)propyl]-2-(2-methylphenyl)benzimidazole
CID 17000668
1-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810
2-(1-phenoxypropyl)-1-undecylbenzimidazole
CID 18877986
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole (CID 18877957) is 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole is CCC(Oc1cccc(C)c1)c1nc2ccccc2n1CCCOc1cc(C)ccc1C.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole?
The InChIKey is XMOHHWNASINWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-5-26(32-23-11-8-10-20(2)18-23)28-29-24-12-6-7-13-25(24)30(28)16-9-17-31-27-19-21(3)14-15-22(27)4/h6-8,10-15,18-19,26H,5,9,16-17H2,1-4H3.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole?
1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18877957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).