N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

C25H40N8O3 — CID 23787287

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 23787287) has the molecular formula C25H40N8O3 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 23787287
• Molecular Formula: C25H40N8O3
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: CCCCNc1nc(NCc2ccc(C(=O)NCCOCCOCCN)cc2)nc(NC2CCC2)n1
• InChI: InChI=1S/C25H40N8O3/c1-2-3-12-28-23-31-24(33-25(32-23)30-21-5-4-6-21)29-18-19-7-9-20(10-8-19)22(34)27-13-15-36-17-16-35-14-11-26/h7-10,21H,2-6,11-18,26H2,1H3,(H,27,34)(H3,28,29,30,31,32,33)
• InChIKey: WQEGLWAXSNILFZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 23787287) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is CCCCNc1nc(NCc2ccc(C(=O)NCCOCCOCCN)cc2)nc(NC2CCC2)n1.

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

The InChIKey is WQEGLWAXSNILFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O3/c1-2-3-12-28-23-31-24(33-25(32-23)30-21-5-4-6-21)29-18-19-7-9-20(10-8-19)22(34)27-13-15-36-17-16-35-14-11-26/h7-10,21H,2-6,11-18,26H2,1H3,(H,27,34)(H3,28,29,30,31,32,33).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 500.65 g/mol, XLogP of 2.38, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(butylamino)-6-(cyclobutylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 23787287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).