4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile

C19H22N4O2 — CID 52941355

IUPAC4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2/c20-13-16-4-6-18(7-5-16)25-15-17(24)14-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,17,24H,9-12,14-15H2
InChIKeySMPGRFWNLQSOQZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.52
Rot. Bonds6

About 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile

4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile (PubChem CID 52941355) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile
PubChem CID52941355
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2/c20-13-16-4-6-18(7-5-16)25-15-17(24)14-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,17,24H,9-12,14-15H2
InChIKeySMPGRFWNLQSOQZ-UHFFFAOYSA-N
XLogP1.52
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile (CID 52941355) is 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is SMPGRFWNLQSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-13-16-4-6-18(7-5-16)25-15-17(24)14-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,17,24H,9-12,14-15H2.
What are the key properties of 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile?
4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 338.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 52941355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).