1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C22H27N3O6 — CID 55833891

About 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 55833891) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• PubChem CID: 55833891
• Molecular Formula: C22H27N3O6
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
• SMILES: CC1(C)Cc2cccc(OCC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)c2O1
• InChI: InChI=1S/C22H27N3O6/c1-22(2)12-15-4-3-5-16(21(15)31-22)30-14-20(29)24-10-8-23(9-11-24)19(28)13-25-17(26)6-7-18(25)27/h3-5H,6-14H2,1-2H3
• InChIKey: YUKFXPDJDXBTDC-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 96.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 55833891) is 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is CC1(C)Cc2cccc(OCC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)c2O1.

What is the InChIKey of 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

The InChIKey is YUKFXPDJDXBTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-22(2)12-15-4-3-5-16(21(15)31-22)30-14-20(29)24-10-8-23(9-11-24)19(28)13-25-17(26)6-7-18(25)27/h3-5H,6-14H2,1-2H3.

What are the key properties of 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?

1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 429.47 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 55833891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).