2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile

C23H22N4O — CID 67626629

IUPAC2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H22N4O/c24-17-19-3-1-2-4-20(19)18-28-23-7-5-21(6-8-23)26-13-15-27(16-14-26)22-9-11-25-12-10-22/h1-12H,13-16,18H2
InChIKeyDJXYPWHVQXYHGV-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.86
Rot. Bonds5

About 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile

2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile (PubChem CID 67626629) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile
PubChem CID67626629
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(N2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C23H22N4O/c24-17-19-3-1-2-4-20(19)18-28-23-7-5-21(6-8-23)26-13-15-27(16-14-26)22-9-11-25-12-10-22/h1-12H,13-16,18H2
InChIKeyDJXYPWHVQXYHGV-UHFFFAOYSA-N
XLogP3.86
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile (CID 67626629) is 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(N2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile?
The InChIKey is DJXYPWHVQXYHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c24-17-19-3-1-2-4-20(19)18-28-23-7-5-21(6-8-23)26-13-15-27(16-14-26)22-9-11-25-12-10-22/h1-12H,13-16,18H2.
What are the key properties of 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile?
2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 67626629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).