3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C22H28N4O4 — CID 17438700

About 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 17438700) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 17438700
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
• SMILES: O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1
• InChI: InChI=1S/C22H28N4O4/c27-19(15-26-20(28)22(23-21(26)29)6-1-2-7-22)25-10-8-24(9-11-25)14-16-3-4-18-17(13-16)5-12-30-18/h3-4,13H,1-2,5-12,14-15H2,(H,23,29)
• InChIKey: CFEFVOPQZNVSKX-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 17438700) is 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1.

What is the InChIKey of 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

The InChIKey is CFEFVOPQZNVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19(15-26-20(28)22(23-21(26)29)6-1-2-7-22)25-10-8-24(9-11-25)14-16-3-4-18-17(13-16)5-12-30-18/h3-4,13H,1-2,5-12,14-15H2,(H,23,29).

What are the key properties of 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 412.49 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 17438700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).