N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

C31H41N7O3 — CID 23956732

About N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23956732) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23956732
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NC2CC3CCC2C3)n1)c1ccccc1
• InChI: InChI=1S/C31H41N7O3/c39-28(25-9-5-2-6-10-25)32-15-17-40-19-20-41-18-16-34-30-36-29(33-14-13-23-7-3-1-4-8-23)37-31(38-30)35-27-22-24-11-12-26(27)21-24/h1-10,24,26-27H,11-22H2,(H,32,39)(H3,33,34,35,36,37,38)
• InChIKey: MAPGOPUKNHKCAA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.00
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-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23956732) is N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-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-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NCCc2ccccc2)nc(NC2CC3CCC2C3)n1)c1ccccc1.

What is the InChIKey of N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is MAPGOPUKNHKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3/c39-28(25-9-5-2-6-10-25)32-15-17-40-19-20-41-18-16-34-30-36-29(33-14-13-23-7-3-1-4-8-23)37-31(38-30)35-27-22-24-11-12-26(27)21-24/h1-10,24,26-27H,11-22H2,(H,32,39)(H3,33,34,35,36,37,38).

What are the key properties of N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

N-[2-[2-[2-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 559.72 g/mol, XLogP of 4.00, 17 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-(2-bicyclo[2.2.1]heptanylamino)-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23956732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).