3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C24H27N3O5 — CID 2857585

IUPAC3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O5/c1-2-13-30-19-6-3-17(4-7-19)27-23(28)15-20(24(27)29)26-11-9-25(10-12-26)18-5-8-21-22(14-18)32-16-31-21/h3-8,14,20H,2,9-13,15-16H2,1H3
InChIKeyHIWNEIAOLYRDFF-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.66
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2857585) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2857585
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O5/c1-2-13-30-19-6-3-17(4-7-19)27-23(28)15-20(24(27)29)26-11-9-25(10-12-26)18-5-8-21-22(14-18)32-16-31-21/h3-8,14,20H,2,9-13,15-16H2,1H3
InChIKeyHIWNEIAOLYRDFF-UHFFFAOYSA-N
XLogP2.66
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 28922649
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
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 2857585) is 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)CC(N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is HIWNEIAOLYRDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-2-13-30-19-6-3-17(4-7-19)27-23(28)15-20(24(27)29)26-11-9-25(10-12-26)18-5-8-21-22(14-18)32-16-31-21/h3-8,14,20H,2,9-13,15-16H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 437.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2857585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).