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

C33H43N7O3 — CID 23984632

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

N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 23984632) has the molecular formula C33H43N7O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 23984632
• Molecular Formula: C33H43N7O3
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.34
• IUPAC Name: N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide
• SMILES: O=C(NCCOCCOCCNc1nc(NCc2ccccc2)nc(NC2C3CC4CC(C3)CC2C4)n1)c1ccccc1
• InChI: InChI=1S/C33H43N7O3/c41-30(26-9-5-2-6-10-26)34-11-13-42-15-16-43-14-12-35-31-38-32(36-22-23-7-3-1-4-8-23)40-33(39-31)37-29-27-18-24-17-25(20-27)21-28(29)19-24/h1-10,24-25,27-29H,11-22H2,(H,34,41)(H3,35,36,37,38,39,40)
• InChIKey: UOEMAIFHAVKDAI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.60
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-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 23984632) is N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNc1nc(NCc2ccccc2)nc(NC2C3CC4CC(C3)CC2C4)n1)c1ccccc1.

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

The InChIKey is UOEMAIFHAVKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O3/c41-30(26-9-5-2-6-10-26)34-11-13-42-15-16-43-14-12-35-31-38-32(36-22-23-7-3-1-4-8-23)40-33(39-31)37-29-27-18-24-17-25(20-27)21-28(29)19-24/h1-10,24-25,27-29H,11-22H2,(H,34,41)(H3,35,36,37,38,39,40).

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

N-[2-[2-[2-[[4-(2-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 585.75 g/mol, XLogP of 4.60, 16 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-adamantylamino)-6-(benzylamino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 23984632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).