(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione

C18H25N3O3 — CID 702410

IUPAC(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC)CC3)C2=O)cc1
InChIInChI=1S/C18H25N3O3/c1-3-19-9-11-20(12-10-19)16-13-17(22)21(18(16)23)14-5-7-15(8-6-14)24-4-2/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyFENPDKARFSTFLS-INIZCTEOSA-N
MW331.42 g/mol
LogP1.35
Rot. Bonds5

About (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 702410) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID702410
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC)CC3)C2=O)cc1
InChIInChI=1S/C18H25N3O3/c1-3-19-9-11-20(12-10-19)16-13-17(22)21(18(16)23)14-5-7-15(8-6-14)24-4-2/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyFENPDKARFSTFLS-INIZCTEOSA-N
XLogP1.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.35
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

(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3139879
1-(3-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2866902
(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1091128
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3116096
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7327223
1-(4-ethoxyphenyl)-3-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2850421
(3R)-1-[4-(dimethylamino)phenyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2242268
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 702410) is (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H](N3CCN(CC)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is FENPDKARFSTFLS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-19-9-11-20(12-10-19)16-13-17(22)21(18(16)23)14-5-7-15(8-6-14)24-4-2/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 331.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 702410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).