1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone

C21H27N3O2 — CID 155522957

IUPAC1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-18(25)19-7-9-20(10-8-19)26-17-5-4-12-23-13-15-24(16-14-23)21-6-2-3-11-22-21/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyTZUFFBQTTYRULM-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.27
Rot. Bonds8

About 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone

1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone (PubChem CID 155522957) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
PubChem CID155522957
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-18(25)19-7-9-20(10-8-19)26-17-5-4-12-23-13-15-24(16-14-23)21-6-2-3-11-22-21/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyTZUFFBQTTYRULM-UHFFFAOYSA-N
XLogP3.27
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.27
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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Related Compounds

Ketone, 4-(2-pyridyl)piperazinyl 3,4,5-trimethoxyphenyl
CID 28761
4-methoxy-N-pyridin-2-ylbenzamide
CID 821599
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
3-Chloro-4-[4-(4-pyridin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 15490956
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
4-ethoxy-N-(4-methylpyridin-2-yl)benzamide
CID 803159
4-methoxy-N-[(4-methylpyridin-2-yl)carbamoyl]benzamide
CID 1540545
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
CID 162665446
CID 162665446
(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
CID 1452908
(2E)-1-(4-methoxyphenyl)-3-[(4-methylpyridin-2-yl)amino]prop-2-en-1-one
CID 1927485

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone (CID 155522957) is 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The InChIKey is TZUFFBQTTYRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-18(25)19-7-9-20(10-8-19)26-17-5-4-12-23-13-15-24(16-14-23)21-6-2-3-11-22-21/h2-3,6-11H,4-5,12-17H2,1H3.
What are the key properties of 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone is sourced from PubChem (CID 155522957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).