N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C31H37N7O3 — CID 23787472

About N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23787472) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23787472
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NCc2ccccc2)n1)c1ccccc1
• InChI: InChI=1S/C31H37N7O3/c39-28(27-14-8-3-9-15-27)32-18-20-40-22-23-41-21-19-34-30-36-29(33-17-16-25-10-4-1-5-11-25)37-31(38-30)35-24-26-12-6-2-7-13-26/h1-15H,16-24H2,(H,32,39)(H3,33,34,35,36,37,38)
• InChIKey: ZMIQCYCDAGZYRQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23787472) is N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NCc2ccccc2)n1)c1ccccc1.

What is the InChIKey of N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is ZMIQCYCDAGZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c39-28(27-14-8-3-9-15-27)32-18-20-40-22-23-41-21-19-34-30-36-29(33-17-16-25-10-4-1-5-11-25)37-31(38-30)35-24-26-12-6-2-7-13-26/h1-15H,16-24H2,(H,32,39)(H3,33,34,35,36,37,38).

What are the key properties of N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 4.01, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[4-(benzylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23787472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).