[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate

C21H23BrN2O4 — CID 55419490

IUPAC[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-16(28-20(25)15-27-19-9-7-17(22)8-10-19)21(26)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyIWHHDXFPXJFKDV-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.11
Rot. Bonds6

About [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate

[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate (PubChem CID 55419490) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
PubChem CID55419490
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-16(28-20(25)15-27-19-9-7-17(22)8-10-19)21(26)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3
InChIKeyIWHHDXFPXJFKDV-UHFFFAOYSA-N
XLogP3.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525865
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 55417321
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(4-phenylmethoxyphenoxy)acetate
CID 55317024
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-(4-benzoylphenoxy)acetate
CID 8925521
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 47011606
2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17449282
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 46623255
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417151

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate (CID 55419490) is [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate is CC(OC(=O)COc1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is IWHHDXFPXJFKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-16(28-20(25)15-27-19-9-7-17(22)8-10-19)21(26)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3.
What are the key properties of [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate?
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 447.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 55419490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).