2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C19H22BrN3O2 — CID 1255744

IUPAC2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Br
InChIInChI=1S/C19H22BrN3O2/c1-14-12-17(15(2)11-16(14)20)25-13-19(24)23-9-7-22(8-10-23)18-5-3-4-6-21-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPRXPBNDICXFDPX-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.19
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 1255744) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID1255744
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Br
InChIInChI=1S/C19H22BrN3O2/c1-14-12-17(15(2)11-16(14)20)25-13-19(24)23-9-7-22(8-10-23)18-5-3-4-6-21-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyPRXPBNDICXFDPX-UHFFFAOYSA-N
XLogP3.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 1255744) is 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1cc(OCC(=O)N2CCN(c3ccccn3)CC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PRXPBNDICXFDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-14-12-17(15(2)11-16(14)20)25-13-19(24)23-9-7-22(8-10-23)18-5-3-4-6-21-18/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 404.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1255744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).