2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C25H27N3O5 — CID 108534572

IUPAC2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C25H27N3O5/c1-16-8-9-21(17(2)14-16)33-15-22(29)26-10-12-27(13-11-26)23(30)18(3)28-24(31)19-6-4-5-7-20(19)25(28)32/h4-9,14,18H,10-13,15H2,1-3H3
InChIKeyGHQRULQYYXXWOQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.04
Rot. Bonds5

About 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 108534572) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID108534572
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C25H27N3O5/c1-16-8-9-21(17(2)14-16)33-15-22(29)26-10-12-27(13-11-26)23(30)18(3)28-24(31)19-6-4-5-7-20(19)25(28)32/h4-9,14,18H,10-13,15H2,1-3H3
InChIKeyGHQRULQYYXXWOQ-UHFFFAOYSA-N
XLogP2.04
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
2-[1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108535005
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568061
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134023893
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108544831
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 108534572) is 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is Cc1ccc(OCC(=O)N2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)c(C)c1.
What is the InChIKey of 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is GHQRULQYYXXWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-8-9-21(17(2)14-16)33-15-22(29)26-10-12-27(13-11-26)23(30)18(3)28-24(31)19-6-4-5-7-20(19)25(28)32/h4-9,14,18H,10-13,15H2,1-3H3.
What are the key properties of 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108534572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).