2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione

C21H20N2O3 — CID 31698454

IUPAC2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCCCC1
InChIInChI=1S/C21H20N2O3/c24-19(22-12-4-1-5-13-22)16-10-8-15(9-11-16)14-23-20(25)17-6-2-3-7-18(17)21(23)26/h2-3,6-11H,1,4-5,12-14H2
InChIKeyKGTIVXKKNXJTOZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.11
Rot. Bonds3

About 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 31698454) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID31698454
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCCCC1
InChIInChI=1S/C21H20N2O3/c24-19(22-12-4-1-5-13-22)16-10-8-15(9-11-16)14-23-20(25)17-6-2-3-7-18(17)21(23)26/h2-3,6-11H,1,4-5,12-14H2
InChIKeyKGTIVXKKNXJTOZ-UHFFFAOYSA-N
XLogP3.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]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-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione (CID 31698454) is 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione is O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCCCC1.
What is the InChIKey of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KGTIVXKKNXJTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-19(22-12-4-1-5-13-22)16-10-8-15(9-11-16)14-23-20(25)17-6-2-3-7-18(17)21(23)26/h2-3,6-11H,1,4-5,12-14H2.
What are the key properties of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 348.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 31698454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).