4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile

C25H26N4O — CID 162645254

IUPAC4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C25H26N4O/c26-20-21-2-4-22(5-3-21)23-6-8-25(9-7-23)30-19-1-14-28-15-17-29(18-16-28)24-10-12-27-13-11-24/h2-13H,1,14-19H2
InChIKeyMROYQSNDBHFVIZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile

4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile (PubChem CID 162645254) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
PubChem CID162645254
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C25H26N4O/c26-20-21-2-4-22(5-3-21)23-6-8-25(9-7-23)30-19-1-14-28-15-17-29(18-16-28)24-10-12-27-13-11-24/h2-13H,1,14-19H2
InChIKeyMROYQSNDBHFVIZ-UHFFFAOYSA-N
XLogP4.21
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.21
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 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile (CID 162645254) is 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile?
The InChIKey is MROYQSNDBHFVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c26-20-21-2-4-22(5-3-21)23-6-8-25(9-7-23)30-19-1-14-28-15-17-29(18-16-28)24-10-12-27-13-11-24/h2-13H,1,14-19H2.
What are the key properties of 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile?
4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]benzonitrile is sourced from PubChem (CID 162645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).