2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone

C29H36N8O4 — CID 126211379

About 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone

2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 126211379) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
• PubChem CID: 126211379
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
• SMILES: CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C29H36N8O4/c1-2-40-25-19-22(11-12-24(25)41-21-26(38)36-15-17-39-18-16-36)20-30-35-28-32-27(31-23-9-5-3-6-10-23)33-29(34-28)37-13-7-4-8-14-37/h3,5-6,9-12,19-20H,2,4,7-8,13-18,21H2,1H3,(H2,31,32,33,34,35)/b30-20+
• InChIKey: NYHRTCWJBIHLPB-TWKHWXDSSA-N
• XLogP: 3.69
• TPSA: 126.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone (CID 126211379) is 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone is CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone?

The InChIKey is NYHRTCWJBIHLPB-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-2-40-25-19-22(11-12-24(25)41-21-26(38)36-15-17-39-18-16-36)20-30-35-28-32-27(31-23-9-5-3-6-10-23)33-29(34-28)37-13-7-4-8-14-37/h3,5-6,9-12,19-20H,2,4,7-8,13-18,21H2,1H3,(H2,31,32,33,34,35)/b30-20+.

What are the key properties of 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone?

2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 560.66 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 126211379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).