1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole

C28H32N4 — CID 13105555

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-23-29-26-15-7-8-16-27(26)32/h1-8,11-16,23,28H,9-10,17-22H2
InChIKeyBFXDZMARCXAPFR-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.22
Rot. Bonds8

About 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole (PubChem CID 13105555) has the molecular formula C28H32N4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole
PubChem CID13105555
Molecular FormulaC28H32N4
Molecular Weight424.59 g/mol
Exact Mass424.26
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-23-29-26-15-7-8-16-27(26)32/h1-8,11-16,23,28H,9-10,17-22H2
InChIKeyBFXDZMARCXAPFR-UHFFFAOYSA-N
XLogP5.22
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.22
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

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2-amino-1-((4-fluorophenyl)methyl)-1H-benzimidazole
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PF-670462
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1-(4-Chlorobenzyl)-1H-benzimidazole
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3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridiniumbromide
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1-Benzyl-1H-benzimidazole
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1-Phenyl-1H-benzoimidazole
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CID 9863520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole (CID 13105555) is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole is c1ccc(C(c2ccccc2)N2CCN(CCCCn3cnc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole?
The InChIKey is BFXDZMARCXAPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4/c1-3-11-24(12-4-1)28(25-13-5-2-6-14-25)31-21-19-30(20-22-31)17-9-10-18-32-23-29-26-15-7-8-16-27(26)32/h1-8,11-16,23,28H,9-10,17-22H2.
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole?
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole has a molecular weight of 424.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]benzimidazole is sourced from PubChem (CID 13105555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).