3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C23H36N4O4+2 — CID 9171329

About 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9171329) has the molecular formula C23H36N4O4+2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 9171329
• Molecular Formula: C23H36N4O4+2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: COc1ccc(OCC[NH+]2CC[NH+](CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)cc1
• InChI: InChI=1S/C23H34N4O4/c1-18-7-9-23(10-8-18)21(28)27(22(29)24-23)17-26-13-11-25(12-14-26)15-16-31-20-5-3-19(30-2)4-6-20/h3-6,18H,7-17H2,1-2H3,(H,24,29)/p+2
• InChIKey: BKKNVKRJMOMAAL-UHFFFAOYSA-P
• XLogP: -0.68
• TPSA: 76.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9171329) is 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc(OCC[NH+]2CC[NH+](CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)cc1.

What is the InChIKey of 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is BKKNVKRJMOMAAL-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H34N4O4/c1-18-7-9-23(10-8-18)21(28)27(22(29)24-23)17-26-13-11-25(12-14-26)15-16-31-20-5-3-19(30-2)4-6-20/h3-6,18H,7-17H2,1-2H3,(H,24,29)/p+2.

What are the key properties of 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 432.57 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9171329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).