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

C25H40N8O4 — CID 23787429

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23787429) has the molecular formula C25H40N8O4 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23787429
• Molecular Formula: C25H40N8O4
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCCO)nc(NC3CCCCC3)n2)cc1
• InChI: InChI=1S/C25H40N8O4/c26-11-15-36-17-18-37-16-13-27-22(35)19-7-9-21(10-8-19)30-25-32-23(28-12-4-14-34)31-24(33-25)29-20-5-2-1-3-6-20/h7-10,20,34H,1-6,11-18,26H2,(H,27,35)(H3,28,29,30,31,32,33)
• InChIKey: PBOFCLRZCULYIE-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 168.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	1.88
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-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23787429) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide is NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCCO)nc(NC3CCCCC3)n2)cc1.

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

The InChIKey is PBOFCLRZCULYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O4/c26-11-15-36-17-18-37-16-13-27-22(35)19-7-9-21(10-8-19)30-25-32-23(28-12-4-14-34)31-24(33-25)29-20-5-2-1-3-6-20/h7-10,20,34H,1-6,11-18,26H2,(H,27,35)(H3,28,29,30,31,32,33).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 516.65 g/mol, XLogP of 1.88, 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-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23787429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).