2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C24H25N3O4 — CID 46593384

IUPAC2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCCc1ccc(C(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H25N3O4/c1-2-17-7-9-18(10-8-17)22(29)26-15-13-25(14-16-26)21(28)11-12-27-23(30)19-5-3-4-6-20(19)24(27)31/h3-10H,2,11-16H2,1H3
InChIKeyVFEIBNYPFXWCCI-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.22
Rot. Bonds5

About 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 46593384) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID46593384
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCCc1ccc(C(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C24H25N3O4/c1-2-17-7-9-18(10-8-17)22(29)26-15-13-25(14-16-26)21(28)11-12-27-23(30)19-5-3-4-6-20(19)24(27)31/h3-10H,2,11-16H2,1H3
InChIKeyVFEIBNYPFXWCCI-UHFFFAOYSA-N
XLogP2.22
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 46593384) is 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is CCc1ccc(C(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is VFEIBNYPFXWCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-17-7-9-18(10-8-17)22(29)26-15-13-25(14-16-26)21(28)11-12-27-23(30)19-5-3-4-6-20(19)24(27)31/h3-10H,2,11-16H2,1H3.
What are the key properties of 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 419.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 46593384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).