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

C23H36N8O4 — CID 23816148

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (PubChem CID 23816148) has the molecular formula C23H36N8O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• PubChem CID: 23816148
• Molecular Formula: C23H36N8O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.29
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
• SMILES: NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCO)nc(NC3CCC3)n2)cc1
• InChI: InChI=1S/C23H36N8O4/c24-8-12-34-14-15-35-13-10-25-20(33)18-6-4-17(5-7-18)16-27-22-29-21(26-9-11-32)30-23(31-22)28-19-2-1-3-19/h4-7,19,32H,1-3,8-16,24H2,(H,25,33)(H3,26,27,28,29,30,31)
• InChIKey: WDBCTOAYJLGNIL-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 168.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide (CID 23816148) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is NCCOCCOCCNC(=O)c1ccc(CNc2nc(NCCO)nc(NC3CCC3)n2)cc1.

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

The InChIKey is WDBCTOAYJLGNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O4/c24-8-12-34-14-15-35-13-10-25-20(33)18-6-4-17(5-7-18)16-27-22-29-21(26-9-11-32)30-23(31-22)28-19-2-1-3-19/h4-7,19,32H,1-3,8-16,24H2,(H,25,33)(H3,26,27,28,29,30,31).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 0.57, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[[4-(cyclobutylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 23816148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).