1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole

C27H30N2O2 — CID 18878039

IUPAC1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
SMILESCCC(Oc1ccccc1)c1nc2ccccc2n1CCCCOc1ccccc1C
InChIInChI=1S/C27H30N2O2/c1-3-25(31-22-14-5-4-6-15-22)27-28-23-16-8-9-17-24(23)29(27)19-11-12-20-30-26-18-10-7-13-21(26)2/h4-10,13-18,25H,3,11-12,19-20H2,1-2H3
InChIKeySGMZESJMKFYHAV-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.73
Rot. Bonds10

About 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole

1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole (PubChem CID 18878039) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
PubChem CID18878039
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
SMILESCCC(Oc1ccccc1)c1nc2ccccc2n1CCCCOc1ccccc1C
InChIInChI=1S/C27H30N2O2/c1-3-25(31-22-14-5-4-6-15-22)27-28-23-16-8-9-17-24(23)29(27)19-11-12-20-30-26-18-10-7-13-21(26)2/h4-10,13-18,25H,3,11-12,19-20H2,1-2H3
InChIKeySGMZESJMKFYHAV-UHFFFAOYSA-N
XLogP6.73
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.73
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-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole
CID 18879067
2-(1-phenoxypropyl)-1-undecylbenzimidazole
CID 18877986
1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877957
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
CID 18877891
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
N-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967407
4-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885104
(1R)-1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 92735925
(1S)-1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 92735926
N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968624
N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972578

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole?
The IUPAC name of 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole (CID 18878039) is 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole.
What is the SMILES notation for 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole?
The canonical SMILES for 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole is CCC(Oc1ccccc1)c1nc2ccccc2n1CCCCOc1ccccc1C.
What is the InChIKey of 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole?
The InChIKey is SGMZESJMKFYHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-3-25(31-22-14-5-4-6-15-22)27-28-23-16-8-9-17-24(23)29(27)19-11-12-20-30-26-18-10-7-13-21(26)2/h4-10,13-18,25H,3,11-12,19-20H2,1-2H3.
What are the key properties of 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole?
1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole has a molecular weight of 414.55 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole is sourced from PubChem (CID 18878039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).