2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide

C22H38FN4O3+3 — CID 8972278

About 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide (PubChem CID 8972278) has the molecular formula C22H38FN4O3+3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
• PubChem CID: 8972278
• Molecular Formula: C22H38FN4O3+3
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.29
• IUPAC Name: 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
• SMILES: COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)NCC(C)(C)[NH+]2CCOCC2)CC1
• InChI: InChI=1S/C22H35FN4O3/c1-22(2,27-10-12-30-13-11-27)17-24-21(28)16-26-8-6-25(7-9-26)15-18-14-19(23)4-5-20(18)29-3/h4-5,14H,6-13,15-17H2,1-3H3,(H,24,28)/p+3
• InChIKey: SZJMNSJHGFFBDY-UHFFFAOYSA-Q
• XLogP: -3.07
• TPSA: 60.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide?

The IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide (CID 8972278) is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide?

The canonical SMILES for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)NCC(C)(C)[NH+]2CCOCC2)CC1.

What is the InChIKey of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide?

The InChIKey is SZJMNSJHGFFBDY-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H35FN4O3/c1-22(2,27-10-12-30-13-11-27)17-24-21(28)16-26-8-6-25(7-9-26)15-18-14-19(23)4-5-20(18)29-3/h4-5,14H,6-13,15-17H2,1-3H3,(H,24,28)/p+3.

What are the key properties of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide?

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide has a molecular weight of 425.57 g/mol, XLogP of -3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide is sourced from PubChem (CID 8972278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).