2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide

C23H31N3O3+2 — CID 8531585

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 8531585) has the molecular formula C23H31N3O3+2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 8531585
• Molecular Formula: C23H31N3O3+2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.24
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C23H29N3O3/c1-17(2)19-4-6-20(7-5-19)24-23(27)15-26-11-9-25(10-12-26)14-18-3-8-21-22(13-18)29-16-28-21/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,24,27)/p+2
• InChIKey: CYMBHNZQSGFJOU-UHFFFAOYSA-P
• XLogP: 0.46
• TPSA: 56.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 8531585) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is CYMBHNZQSGFJOU-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29N3O3/c1-17(2)19-4-6-20(7-5-19)24-23(27)15-26-11-9-25(10-12-26)14-18-3-8-21-22(13-18)29-16-28-21/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,24,27)/p+2.

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 8531585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).