1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride

C20H26ClN3O3 — CID 6603284

IUPAC1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-16(24)17-5-7-19(8-6-17)26-15-18(25)14-22-10-12-23(13-11-22)20-4-2-3-9-21-20;/h2-9,18,25H,10-15H2,1H3;1H
InChIKeyKDVUSCHEBUGWHV-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.27
Rot. Bonds7

About 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride

1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride (PubChem CID 6603284) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride
PubChem CID6603284
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-16(24)17-5-7-19(8-6-17)26-15-18(25)14-22-10-12-23(13-11-22)20-4-2-3-9-21-20;/h2-9,18,25H,10-15H2,1H3;1H
InChIKeyKDVUSCHEBUGWHV-UHFFFAOYSA-N
XLogP2.27
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride (CID 6603284) is 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
The InChIKey is KDVUSCHEBUGWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c1-16(24)17-5-7-19(8-6-17)26-15-18(25)14-22-10-12-23(13-11-22)20-4-2-3-9-21-20;/h2-9,18,25H,10-15H2,1H3;1H.
What are the key properties of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 6603284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).