[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

C21H29N5O3+2 — CID 8556530

About [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 8556530) has the molecular formula C21H29N5O3+2 and a molecular weight of 399.50 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

• Compound Name: [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
• PubChem CID: 8556530
• Molecular Formula: C21H29N5O3+2
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
• SMILES: COc1cccc(NC(=O)C[NH+](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)c1
• InChI: InChI=1S/C21H27N5O3/c1-24(15-20(27)23-17-6-5-7-18(14-17)29-2)16-21(28)26-12-10-25(11-13-26)19-8-3-4-9-22-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,27)/p+2
• InChIKey: NPCBXZUGWHDAMI-UHFFFAOYSA-P
• XLogP: -0.69
• TPSA: 80.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?

The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium (CID 8556530) is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium.

What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?

The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is COc1cccc(NC(=O)C[NH+](C)CC(=O)N2CCN(c3cccc[nH+]3)CC2)c1.

What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?

The InChIKey is NPCBXZUGWHDAMI-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N5O3/c1-24(15-20(27)23-17-6-5-7-18(14-17)29-2)16-21(28)26-12-10-25(11-13-26)19-8-3-4-9-22-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,27)/p+2.

What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium?

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 399.50 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 8556530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).