1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone

C23H28N2O4 — CID 55346104

IUPAC1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(O)COc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-17(26)19-6-8-21(9-7-19)25-12-10-24(11-13-25)15-22(28)16-29-23-5-3-4-20(14-23)18(2)27/h3-9,14,22,28H,10-13,15-16H2,1-2H3
InChIKeySWQUHMNROWJMDF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.65
Rot. Bonds8

About 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 55346104) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
PubChem CID55346104
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(O)COc3cccc(C(C)=O)c3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-17(26)19-6-8-21(9-7-19)25-12-10-24(11-13-25)15-22(28)16-29-23-5-3-4-20(14-23)18(2)27/h3-9,14,22,28H,10-13,15-16H2,1-2H3
InChIKeySWQUHMNROWJMDF-UHFFFAOYSA-N
XLogP2.65
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 102601860
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 55361764
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
CID 18081701
1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4282416
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone (CID 55346104) is 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(CC(O)COc3cccc(C(C)=O)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is SWQUHMNROWJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17(26)19-6-8-21(9-7-19)25-12-10-24(11-13-25)15-22(28)16-29-23-5-3-4-20(14-23)18(2)27/h3-9,14,22,28H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 55346104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).