1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole

C26H24N4O — CID 90040023

IUPAC1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole
SMILESc1ccc(Cn2c(CCCOc3ccc(-n4ccnc4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C26H24N4O/c1-2-7-21(8-3-1)19-30-25-10-5-4-9-24(25)28-26(30)11-6-18-31-23-14-12-22(13-15-23)29-17-16-27-20-29/h1-5,7-10,12-17,20H,6,11,18-19H2
InChIKeyWMRKPZZMXHVTNS-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.28
Rot. Bonds8

About 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole

1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole (PubChem CID 90040023) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole
PubChem CID90040023
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole
SMILESc1ccc(Cn2c(CCCOc3ccc(-n4ccnc4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C26H24N4O/c1-2-7-21(8-3-1)19-30-25-10-5-4-9-24(25)28-26(30)11-6-18-31-23-14-12-22(13-15-23)29-17-16-27-20-29/h1-5,7-10,12-17,20H,6,11,18-19H2
InChIKeyWMRKPZZMXHVTNS-UHFFFAOYSA-N
XLogP5.28
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole (CID 90040023) is 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole is c1ccc(Cn2c(CCCOc3ccc(-n4ccnc4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole?
The InChIKey is WMRKPZZMXHVTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-2-7-21(8-3-1)19-30-25-10-5-4-9-24(25)28-26(30)11-6-18-31-23-14-12-22(13-15-23)29-17-16-27-20-29/h1-5,7-10,12-17,20H,6,11,18-19H2.
What are the key properties of 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole?
1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole has a molecular weight of 408.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-(4-imidazol-1-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 90040023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).