(E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine

C26H30N4O2 — CID 11820876

About (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine

(E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine (PubChem CID 11820876) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
• PubChem CID: 11820876
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
• SMILES: CCO/N=C/c1ccc(OCCC2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1
• InChI: InChI=1S/C26H30N4O2/c1-2-32-27-20-22-8-10-24(11-9-22)31-19-16-21-14-17-30(18-15-21)26-13-12-25(28-29-26)23-6-4-3-5-7-23/h3-13,20-21H,2,14-19H2,1H3/b27-20+
• InChIKey: XVLBLDLGDJGKOO-NHFJDJAPSA-N
• XLogP: 5.20
• TPSA: 59.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine?

The IUPAC name of (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine (CID 11820876) is (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine.

What is the SMILES notation for (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine?

The canonical SMILES for (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine is CCO/N=C/c1ccc(OCCC2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1.

What is the InChIKey of (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine?

The InChIKey is XVLBLDLGDJGKOO-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-32-27-20-22-8-10-24(11-9-22)31-19-16-21-14-17-30(18-15-21)26-13-12-25(28-29-26)23-6-4-3-5-7-23/h3-13,20-21H,2,14-19H2,1H3/b27-20+.

What are the key properties of (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine?

(E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine has a molecular weight of 430.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine is sourced from PubChem (CID 11820876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).