3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one

C25H38N6O6 — CID 137045891

About 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 137045891) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 137045891
• Molecular Formula: C25H38N6O6
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: NCCOCCOCCOCCOCCC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1
• InChI: InChI=1S/C25H38N6O6/c26-6-12-35-14-16-37-18-17-36-15-13-34-11-5-24(33)31-9-7-30(8-10-31)22-19-21(28-29-25(22)27)20-3-1-2-4-23(20)32/h1-4,19,32H,5-18,26H2,(H2,27,29)
• InChIKey: OEFDEQVPNWMSSS-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 158.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one (CID 137045891) is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one is NCCOCCOCCOCCOCCC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1.

What is the InChIKey of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is OEFDEQVPNWMSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O6/c26-6-12-35-14-16-37-18-17-36-15-13-34-11-5-24(33)31-9-7-30(8-10-31)22-19-21(28-29-25(22)27)20-3-1-2-4-23(20)32/h1-4,19,32H,5-18,26H2,(H2,27,29).

What are the key properties of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one?

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 518.62 g/mol, XLogP of 0.50, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137045891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).