3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167719629

About 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719629) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167719629
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(N)C1CCCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C21H28N4O3/c1-13(22)17-4-2-3-9-24(17)11-14-5-6-15-12-25(21(28)16(15)10-14)18-7-8-19(26)23-20(18)27/h5-6,10,13,17-18H,2-4,7-9,11-12,22H2,1H3,(H,23,26,27)
• InChIKey: ZWWXMOYQDXHFEZ-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719629) is 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(N)C1CCCCN1Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.

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

The InChIKey is ZWWXMOYQDXHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(22)17-4-2-3-9-24(17)11-14-5-6-15-12-25(21(28)16(15)10-14)18-7-8-19(26)23-20(18)27/h5-6,10,13,17-18H,2-4,7-9,11-12,22H2,1H3,(H,23,26,27).

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

3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).