N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

C27H27N5O5 — CID 121050805

About N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 121050805) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
• PubChem CID: 121050805
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
• SMILES: CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cn3nc(-c4ccccc4OC)ccc3=O)n2)cc1
• InChI: InChI=1S/C27H27N5O5/c1-3-37-20-10-8-19(9-11-20)22-12-14-26(34)31(29-22)17-16-28-25(33)18-32-27(35)15-13-23(30-32)21-6-4-5-7-24(21)36-2/h4-15H,3,16-18H2,1-2H3,(H,28,33)
• InChIKey: HGSMKIUKDDBTQE-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?

The IUPAC name of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 121050805) is N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

What is the SMILES notation for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?

The canonical SMILES for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cn3nc(-c4ccccc4OC)ccc3=O)n2)cc1.

What is the InChIKey of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?

The InChIKey is HGSMKIUKDDBTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-3-37-20-10-8-19(9-11-20)22-12-14-26(34)31(29-22)17-16-28-25(33)18-32-27(35)15-13-23(30-32)21-6-4-5-7-24(21)36-2/h4-15H,3,16-18H2,1-2H3,(H,28,33).

What are the key properties of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 121050805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).