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

C20H25N3O2 — CID 155522812

IUPAC1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-17(24)18-5-7-20(8-6-18)25-15-3-10-22-11-13-23(14-12-22)19-4-2-9-21-16-19/h2,4-9,16H,3,10-15H2,1H3
InChIKeyMQDHHLBCCJBLNO-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.88
Rot. Bonds7

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

1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone (PubChem CID 155522812) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone
PubChem CID155522812
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-17(24)18-5-7-20(8-6-18)25-15-3-10-22-11-13-23(14-12-22)19-4-2-9-21-16-19/h2,4-9,16H,3,10-15H2,1H3
InChIKeyMQDHHLBCCJBLNO-UHFFFAOYSA-N
XLogP2.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.88
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 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone (CID 155522812) is 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCN2CCN(c3cccnc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
The InChIKey is MQDHHLBCCJBLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-17(24)18-5-7-20(8-6-18)25-15-3-10-22-11-13-23(14-12-22)19-4-2-9-21-16-19/h2,4-9,16H,3,10-15H2,1H3.
What are the key properties of 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone?
1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-pyridin-3-ylpiperazin-1-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 155522812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).