2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide

C22H42N8O3 — CID 129311583

About 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide

2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide (PubChem CID 129311583) has the molecular formula C22H42N8O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide
• PubChem CID: 129311583
• Molecular Formula: C22H42N8O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.34
• IUPAC Name: 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide
• SMILES: CN(CC(N)=O)c1nc(OCCOCCNC(C)(C)C)nc(N2CCN(C(C)(C)C)CC2)n1
• InChI: InChI=1S/C22H42N8O3/c1-21(2,3)24-8-13-32-14-15-33-20-26-18(28(7)16-17(23)31)25-19(27-20)29-9-11-30(12-10-29)22(4,5)6/h24H,8-16H2,1-7H3,(H2,23,31)
• InChIKey: PUXSGDFRWGKWFV-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide?

The IUPAC name of 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide (CID 129311583) is 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide.

What is the SMILES notation for 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide?

The canonical SMILES for 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide is CN(CC(N)=O)c1nc(OCCOCCNC(C)(C)C)nc(N2CCN(C(C)(C)C)CC2)n1.

What is the InChIKey of 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide?

The InChIKey is PUXSGDFRWGKWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N8O3/c1-21(2,3)24-8-13-32-14-15-33-20-26-18(28(7)16-17(23)31)25-19(27-20)29-9-11-30(12-10-29)22(4,5)6/h24H,8-16H2,1-7H3,(H2,23,31).

What are the key properties of 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide?

2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide has a molecular weight of 466.63 g/mol, XLogP of 0.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[2-(tert-butylamino)ethoxy]ethoxy]-6-(4-tert-butylpiperazin-1-yl)-1,3,5-triazin-2-yl]-methylamino]acetamide is sourced from PubChem (CID 129311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).