N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C24H33N3O3+2 — CID 8596216

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8596216) has the molecular formula C24H33N3O3+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8596216
• Molecular Formula: C24H33N3O3+2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.25
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: Cc1ccccc1C[NH+]1CC[NH+](CC(=O)N(C)Cc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C24H31N3O3/c1-19-5-3-4-6-21(19)17-26-9-11-27(12-10-26)18-24(28)25(2)16-20-7-8-22-23(15-20)30-14-13-29-22/h3-8,15H,9-14,16-18H2,1-2H3/p+2
• InChIKey: ULYWMALRUUTHIM-UHFFFAOYSA-P
• XLogP: -0.29
• TPSA: 47.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8596216) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccccc1C[NH+]1CC[NH+](CC(=O)N(C)Cc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is ULYWMALRUUTHIM-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H31N3O3/c1-19-5-3-4-6-21(19)17-26-9-11-27(12-10-26)18-24(28)25(2)16-20-7-8-22-23(15-20)30-14-13-29-22/h3-8,15H,9-14,16-18H2,1-2H3/p+2.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 411.55 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8596216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).