N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C25H37N3O3+2 — CID 8596283

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8596283) has the molecular formula C25H37N3O3+2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 8596283
• Molecular Formula: C25H37N3O3+2
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.28
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CC[NH+](Cc2ccccc2C)CC1
• InChI: InChI=1S/C25H35N3O3/c1-5-28(17-21-10-11-23(30-3)24(16-21)31-4)25(29)19-27-14-12-26(13-15-27)18-22-9-7-6-8-20(22)2/h6-11,16H,5,12-15,17-19H2,1-4H3/p+2
• InChIKey: SMCKIFKTXSPPQI-UHFFFAOYSA-P
• XLogP: 0.34
• TPSA: 47.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8596283) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

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

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CC[NH+](Cc2ccccc2C)CC1.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is SMCKIFKTXSPPQI-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H35N3O3/c1-5-28(17-21-10-11-23(30-3)24(16-21)31-4)25(29)19-27-14-12-26(13-15-27)18-22-9-7-6-8-20(22)2/h6-11,16H,5,12-15,17-19H2,1-4H3/p+2.

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

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 427.59 g/mol, XLogP of 0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).