2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C22H27N3O4 — CID 120741541

IUPAC2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCc1ccc(C2CNCCN2C(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-2-13-3-5-14(6-4-13)15-11-23-9-10-24(15)18(26)12-25-21(27)19-16-7-8-17(29-16)20(19)22(25)28/h3-6,15-17,19-20,23H,2,7-12H2,1H3
InChIKeyPXISRUIYDUKOJW-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.88
Rot. Bonds4

About 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 120741541) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID120741541
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCc1ccc(C2CNCCN2C(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-2-13-3-5-14(6-4-13)15-11-23-9-10-24(15)18(26)12-25-21(27)19-16-7-8-17(29-16)20(19)22(25)28/h3-6,15-17,19-20,23H,2,7-12H2,1H3
InChIKeyPXISRUIYDUKOJW-UHFFFAOYSA-N
XLogP0.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-methylsulfonylethanone
CID 120741179
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120740374
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 120741684
cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
2-(cyclopropylmethoxy)-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone
CID 120741617
1-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 120740298
1-[2-(4-ethylphenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 120741414
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 120741509
2-(cyclopropylmethoxy)-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120741616
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 120741541) is 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCc1ccc(C2CNCCN2C(=O)CN2C(=O)C3C4CCC(O4)C3C2=O)cc1.
What is the InChIKey of 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PXISRUIYDUKOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-13-3-5-14(6-4-13)15-11-23-9-10-24(15)18(26)12-25-21(27)19-16-7-8-17(29-16)20(19)22(25)28/h3-6,15-17,19-20,23H,2,7-12H2,1H3.
What are the key properties of 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 120741541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).