2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile

C24H30N2 — CID 143066608

IUPAC2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile
SMILESN#Cc1ccccc1CCCCCCc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C24H30N2/c25-19-24-10-6-5-9-21(24)8-4-2-1-3-7-20-11-13-22(14-12-20)23-15-17-26-18-16-23/h5-6,9-14,23,26H,1-4,7-8,15-18H2
InChIKeyLTXGMIOJTQEZSD-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.37
Rot. Bonds8

About 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile

2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile (PubChem CID 143066608) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile.

Molecular Properties

Compound Name2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile
PubChem CID143066608
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile
SMILESN#Cc1ccccc1CCCCCCc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C24H30N2/c25-19-24-10-6-5-9-21(24)8-4-2-1-3-7-20-11-13-22(14-12-20)23-15-17-26-18-16-23/h5-6,9-14,23,26H,1-4,7-8,15-18H2
InChIKeyLTXGMIOJTQEZSD-UHFFFAOYSA-N
XLogP5.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile?
The IUPAC name of 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile (CID 143066608) is 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile.
What is the SMILES notation for 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile?
The canonical SMILES for 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile is N#Cc1ccccc1CCCCCCc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile?
The InChIKey is LTXGMIOJTQEZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c25-19-24-10-6-5-9-21(24)8-4-2-1-3-7-20-11-13-22(14-12-20)23-15-17-26-18-16-23/h5-6,9-14,23,26H,1-4,7-8,15-18H2.
What are the key properties of 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile?
2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile has a molecular weight of 346.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-piperidin-4-ylphenyl)hexyl]benzonitrile is sourced from PubChem (CID 143066608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).