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

C25H42N8O3 — CID 23787433

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23787433) has the molecular formula C25H42N8O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23787433
• Molecular Formula: C25H42N8O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.34
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: CCCCNc1nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)nc(NC(CC)CC)n1
• InChI: InChI=1S/C25H42N8O3/c1-4-7-13-28-23-31-24(29-20(5-2)6-3)33-25(32-23)30-21-10-8-19(9-11-21)22(34)27-14-16-36-18-17-35-15-12-26/h8-11,20H,4-7,12-18,26H2,1-3H3,(H,27,34)(H3,28,29,30,31,32,33)
• InChIKey: GYLWVJFJLXWUAD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.15
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-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23787433) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is CCCCNc1nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)nc(NC(CC)CC)n1.

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

The InChIKey is GYLWVJFJLXWUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N8O3/c1-4-7-13-28-23-31-24(29-20(5-2)6-3)33-25(32-23)30-21-10-8-19(9-11-21)22(34)27-14-16-36-18-17-35-15-12-26/h8-11,20H,4-7,12-18,26H2,1-3H3,(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-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(butylamino)-6-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 502.66 g/mol, XLogP of 3.15, 19 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-(pentan-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23787433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).