2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H27N3O2 — CID 1158958

IUPAC2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)17-7-9-18(10-8-17)26-16-20(25)24-14-12-23(13-15-24)19-6-4-5-11-22-19/h4-11H,12-16H2,1-3H3
InChIKeyNVESWVMFORRGQB-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.11
Rot. Bonds4

About 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 1158958) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID1158958
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-21(2,3)17-7-9-18(10-8-17)26-16-20(25)24-14-12-23(13-15-24)19-6-4-5-11-22-19/h4-11H,12-16H2,1-3H3
InChIKeyNVESWVMFORRGQB-UHFFFAOYSA-N
XLogP3.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 1158958) is 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NVESWVMFORRGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)17-7-9-18(10-8-17)26-16-20(25)24-14-12-23(13-15-24)19-6-4-5-11-22-19/h4-11H,12-16H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1158958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).