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

C20H29N3O3 — CID 2273431

IUPAC(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC)CC3)C2=O)cc1
InChIInChI=1S/C20H29N3O3/c1-3-5-14-26-17-8-6-16(7-9-17)23-19(24)15-18(20(23)25)22-12-10-21(4-2)11-13-22/h6-9,18H,3-5,10-15H2,1-2H3/t18-/m0/s1
InChIKeyXAZCFXHRXNSVCJ-SFHVURJKSA-N
MW359.47 g/mol
LogP2.13
Rot. Bonds7

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

(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 2273431) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID2273431
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC)CC3)C2=O)cc1
InChIInChI=1S/C20H29N3O3/c1-3-5-14-26-17-8-6-16(7-9-17)23-19(24)15-18(20(23)25)22-12-10-21(4-2)11-13-22/h6-9,18H,3-5,10-15H2,1-2H3/t18-/m0/s1
InChIKeyXAZCFXHRXNSVCJ-SFHVURJKSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(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
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3116096
(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1091128
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
(3R)-1-[4-(dimethylamino)phenyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2242268

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 2273431) is (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione is CCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is XAZCFXHRXNSVCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-5-14-26-17-8-6-16(7-9-17)23-19(24)15-18(20(23)25)22-12-10-21(4-2)11-13-22/h6-9,18H,3-5,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 359.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2273431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).