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

C21H27N3O2 — CID 155536277

IUPAC1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-18(25)19-6-8-21(9-7-19)26-16-3-2-11-23-12-14-24(15-13-23)20-5-4-10-22-17-20/h4-10,17H,2-3,11-16H2,1H3
InChIKeyJDNVTUFDVGJWBV-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.27
Rot. Bonds8

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

1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone (PubChem CID 155536277) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone
PubChem CID155536277
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-18(25)19-6-8-21(9-7-19)26-16-3-2-11-23-12-14-24(15-13-23)20-5-4-10-22-17-20/h4-10,17H,2-3,11-16H2,1H3
InChIKeyJDNVTUFDVGJWBV-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone (CID 155536277) is 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
The InChIKey is JDNVTUFDVGJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-18(25)19-6-8-21(9-7-19)26-16-3-2-11-23-12-14-24(15-13-23)20-5-4-10-22-17-20/h4-10,17H,2-3,11-16H2,1H3.
What are the key properties of 1-[4-[4-(4-pyridin-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone?
1-[4-[4-(4-pyridin-3-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-3-ylpiperazin-1-yl)butoxy]phenyl]ethanone is sourced from PubChem (CID 155536277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).