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

C24H27N3O4 — CID 2853693

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-23-15-20(24(29)27(23)9-8-18-4-2-1-3-5-18)26-12-10-25(11-13-26)16-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,20H,8-13,15-17H2
InChIKeyKDEIYMARGMHAAI-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.90
Rot. Bonds6

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

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 2853693) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID2853693
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-23-15-20(24(29)27(23)9-8-18-4-2-1-3-5-18)26-12-10-25(11-13-26)16-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,20H,8-13,15-17H2
InChIKeyKDEIYMARGMHAAI-UHFFFAOYSA-N
XLogP1.90
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 159594
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CID 159595
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1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
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Cur-61414
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4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 9914310
4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 44265870
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-acetamide
CID 862174
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 5310990
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CID 792793

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 2853693) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is KDEIYMARGMHAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-23-15-20(24(29)27(23)9-8-18-4-2-1-3-5-18)26-12-10-25(11-13-26)16-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,20H,8-13,15-17H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 421.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2853693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).