4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide

C36H37N7O5 — CID 153035461

About 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide

4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide (PubChem CID 153035461) has the molecular formula C36H37N7O5 and a molecular weight of 647.74 g/mol. Its IUPAC name is 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
• PubChem CID: 153035461
• Molecular Formula: C36H37N7O5
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.29
• IUPAC Name: 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
• SMILES: O=C(CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)n1)c1ccccc1
• InChI: InChI=1S/C36H37N7O5/c44-31-19-17-30(18-20-31)40-36-42-34(37-21-23-48-25-24-47-22-7-12-32(45)26-8-3-1-4-9-26)41-35(43-36)39-29-15-13-27(14-16-29)33(46)38-28-10-5-2-6-11-28/h1-6,8-11,13-20,44H,7,12,21-25H2,(H,38,46)(H3,37,39,40,41,42,43)
• InChIKey: VEQNQZPHRNLMMR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 159.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?

The IUPAC name of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide (CID 153035461) is 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide.

What is the SMILES notation for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?

The canonical SMILES for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide is O=C(CCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)Nc3ccccc3)cc2)n1)c1ccccc1.

What is the InChIKey of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?

The InChIKey is VEQNQZPHRNLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O5/c44-31-19-17-30(18-20-31)40-36-42-34(37-21-23-48-25-24-47-22-7-12-32(45)26-8-3-1-4-9-26)41-35(43-36)39-29-15-13-27(14-16-29)33(46)38-28-10-5-2-6-11-28/h1-6,8-11,13-20,44H,7,12,21-25H2,(H,38,46)(H3,37,39,40,41,42,43).

What are the key properties of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?

4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide has a molecular weight of 647.74 g/mol, XLogP of 6.42, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide is sourced from PubChem (CID 153035461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).