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

C38H41N7O5 — CID 161328049

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

N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide (PubChem CID 161328049) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide
• PubChem CID: 161328049
• Molecular Formula: C38H41N7O5
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.32
• IUPAC Name: N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide
• SMILES: CN(c1ccc(C(=O)NCc2ccccc2)cc1)c1nc(NCCOCCOCCCC(=O)c2ccccc2)nc(Nc2ccc(O)cc2)n1
• InChI: InChI=1S/C38H41N7O5/c1-45(32-18-14-30(15-19-32)35(48)40-27-28-9-4-2-5-10-28)38-43-36(42-37(44-38)41-31-16-20-33(46)21-17-31)39-22-24-50-26-25-49-23-8-13-34(47)29-11-6-3-7-12-29/h2-7,9-12,14-21,46H,8,13,22-27H2,1H3,(H,40,48)(H2,39,41,42,43,44)
• InChIKey: VLAPYMNFDGWZIY-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
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 N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide?

The IUPAC name of N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide (CID 161328049) is N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide.

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

The canonical SMILES for N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide is CN(c1ccc(C(=O)NCc2ccccc2)cc1)c1nc(NCCOCCOCCCC(=O)c2ccccc2)nc(Nc2ccc(O)cc2)n1.

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

The InChIKey is VLAPYMNFDGWZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O5/c1-45(32-18-14-30(15-19-32)35(48)40-27-28-9-4-2-5-10-28)38-43-36(42-37(44-38)41-31-16-20-33(46)21-17-31)39-22-24-50-26-25-49-23-8-13-34(47)29-11-6-3-7-12-29/h2-7,9-12,14-21,46H,8,13,22-27H2,1H3,(H,40,48)(H2,39,41,42,43,44).

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

N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide has a molecular weight of 675.79 g/mol, XLogP of 6.13, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-methylamino]benzamide is sourced from PubChem (CID 161328049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).