2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide

C23H37N5O2+2 — CID 3645212

About 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide

2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide (PubChem CID 3645212) has the molecular formula C23H37N5O2+2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide
• PubChem CID: 3645212
• Molecular Formula: C23H37N5O2+2
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.29
• IUPAC Name: 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide
• SMILES: CCC[NH+]1CC[NH+](CCCNC(=O)CN2NC(c3ccc(C)cc3)=CCC2=O)CC1
• InChI: InChI=1S/C23H35N5O2/c1-3-12-26-14-16-27(17-15-26)13-4-11-24-22(29)18-28-23(30)10-9-21(25-28)20-7-5-19(2)6-8-20/h5-9,25H,3-4,10-18H2,1-2H3,(H,24,29)/p+2
• InChIKey: AIEHZITXMZNFQP-UHFFFAOYSA-P
• XLogP: -1.23
• TPSA: 70.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide?

The IUPAC name of 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide (CID 3645212) is 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide?

The canonical SMILES for 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide is CCC[NH+]1CC[NH+](CCCNC(=O)CN2NC(c3ccc(C)cc3)=CCC2=O)CC1.

What is the InChIKey of 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide?

The InChIKey is AIEHZITXMZNFQP-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H35N5O2/c1-3-12-26-14-16-27(17-15-26)13-4-11-24-22(29)18-28-23(30)10-9-21(25-28)20-7-5-19(2)6-8-20/h5-9,25H,3-4,10-18H2,1-2H3,(H,24,29)/p+2.

What are the key properties of 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide?

2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide has a molecular weight of 415.58 g/mol, XLogP of -1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-methylphenyl)-3-oxo-1,4-dihydropyridazin-2-yl]-N-[3-(4-propylpiperazine-1,4-diium-1-yl)propyl]acetamide is sourced from PubChem (CID 3645212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).