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

C22H22ClN3O4 — CID 2840641

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O4/c23-16-2-1-3-17(11-16)26-21(27)12-18(22(26)28)25-8-6-24(7-9-25)13-15-4-5-19-20(10-15)30-14-29-19/h1-5,10-11,18H,6-9,12-14H2
InChIKeyOQLBDPLUSVHSOV-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.52
Rot. Bonds4

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

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 2840641) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID2840641
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O4/c23-16-2-1-3-17(11-16)26-21(27)12-18(22(26)28)25-8-6-24(7-9-25)13-15-4-5-19-20(10-15)30-14-29-19/h1-5,10-11,18H,6-9,12-14H2
InChIKeyOQLBDPLUSVHSOV-UHFFFAOYSA-N
XLogP2.52
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 2840641) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is OQLBDPLUSVHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-16-2-1-3-17(11-16)26-21(27)12-18(22(26)28)25-8-6-24(7-9-25)13-15-4-5-19-20(10-15)30-14-29-19/h1-5,10-11,18H,6-9,12-14H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 427.89 g/mol, XLogP of 2.52, 4 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-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2840641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).