3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H26N4O3 — CID 167726610

About 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167726610) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167726610
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1cccc(N)c1
• InChI: InChI=1S/C23H26N4O3/c1-23(2,16-4-3-5-17(24)11-16)25-12-14-6-7-15-13-27(22(30)18(15)10-14)19-8-9-20(28)26-21(19)29/h3-7,10-11,19,25H,8-9,12-13,24H2,1-2H3,(H,26,28,29)
• InChIKey: CYERFYISAVZCEM-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167726610) is 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1cccc(N)c1.

What is the InChIKey of 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CYERFYISAVZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,16-4-3-5-17(24)11-16)25-12-14-6-7-15-13-27(22(30)18(15)10-14)19-8-9-20(28)26-21(19)29/h3-7,10-11,19,25H,8-9,12-13,24H2,1-2H3,(H,26,28,29).

What are the key properties of 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 406.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167726610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).