[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium

C23H33N5O2+2 — CID 8810159

About [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium

[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium (PubChem CID 8810159) has the molecular formula C23H33N5O2+2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium.

Molecular Properties

• Compound Name: [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium
• PubChem CID: 8810159
• Molecular Formula: C23H33N5O2+2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.26
• IUPAC Name: [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium
• SMILES: CCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N1CCN(c2cccc[nH+]2)CC1
• InChI: InChI=1S/C23H31N5O2/c1-3-12-26(17-22(29)25-20-9-5-4-8-19(20)2)18-23(30)28-15-13-27(14-16-28)21-10-6-7-11-24-21/h4-11H,3,12-18H2,1-2H3,(H,25,29)/p+2
• InChIKey: VSVVDAVHNUVUHX-UHFFFAOYSA-P
• XLogP: 0.39
• TPSA: 71.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium?

The IUPAC name of [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium (CID 8810159) is [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium.

What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium?

The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccccc1C)CC(=O)N1CCN(c2cccc[nH+]2)CC1.

What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium?

The InChIKey is VSVVDAVHNUVUHX-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N5O2/c1-3-12-26(17-22(29)25-20-9-5-4-8-19(20)2)18-23(30)28-15-13-27(14-16-28)21-10-6-7-11-24-21/h4-11H,3,12-18H2,1-2H3,(H,25,29)/p+2.

What are the key properties of [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium?

[2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium has a molecular weight of 411.55 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]-propylazanium is sourced from PubChem (CID 8810159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).