2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C22H23N3O4 — CID 10572642

IUPAC2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C22H23N3O4/c26-21-16-4-1-2-5-17(16)22(27)25(21)13-10-23-8-11-24(12-9-23)18-6-3-7-19-20(18)29-15-14-28-19/h1-7H,8-15H2
InChIKeySQGUDQSORCIZRK-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.88
Rot. Bonds4

About 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 10572642) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID10572642
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C22H23N3O4/c26-21-16-4-1-2-5-17(16)22(27)25(21)13-10-23-8-11-24(12-9-23)18-6-3-7-19-20(18)29-15-14-28-19/h1-7H,8-15H2
InChIKeySQGUDQSORCIZRK-UHFFFAOYSA-N
XLogP1.88
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 10572642) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is SQGUDQSORCIZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21-16-4-1-2-5-17(16)22(27)25(21)13-10-23-8-11-24(12-9-23)18-6-3-7-19-20(18)29-15-14-28-19/h1-7H,8-15H2.
What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 393.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10572642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).