3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

C25H28N4O5 — CID 46114849

About 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46114849) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46114849
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)NCC2CCCO2)c1
• InChI: InChI=1S/C25H28N4O5/c1-16-9-10-20(21(12-16)32-3)34-22-15-27-29(2)25(31)23(22)28-18-7-4-6-17(13-18)24(30)26-14-19-8-5-11-33-19/h4,6-7,9-10,12-13,15,19,28H,5,8,11,14H2,1-3H3,(H,26,30)
• InChIKey: NQNZMGQMIABRPX-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 46114849) is 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is COc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)NCC2CCCO2)c1.

What is the InChIKey of 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is NQNZMGQMIABRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16-9-10-20(21(12-16)32-3)34-22-15-27-29(2)25(31)23(22)28-18-7-4-6-17(13-18)24(30)26-14-19-8-5-11-33-19/h4,6-7,9-10,12-13,15,19,28H,5,8,11,14H2,1-3H3,(H,26,30).

What are the key properties of 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?

3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46114849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).