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

C24H40N8O4 — CID 23787317

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23787317) has the molecular formula C24H40N8O4 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23787317
• Molecular Formula: C24H40N8O4
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CCCCNc1nc(NCCCO)nc(Nc2ccc(CC(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C24H40N8O4/c1-2-3-10-27-22-30-23(28-11-4-13-33)32-24(31-22)29-20-7-5-19(6-8-20)18-21(34)26-12-15-36-17-16-35-14-9-25/h5-8,33H,2-4,9-18,25H2,1H3,(H,26,34)(H3,27,28,29,30,31,32)
• InChIKey: TWLZHKDMLIXNKE-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 168.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	1.27
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]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23787317) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CCCCNc1nc(NCCCO)nc(Nc2ccc(CC(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is TWLZHKDMLIXNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O4/c1-2-3-10-27-22-30-23(28-11-4-13-33)32-24(31-22)29-20-7-5-19(6-8-20)18-21(34)26-12-15-36-17-16-35-14-9-25/h5-8,33H,2-4,9-18,25H2,1H3,(H,26,34)(H3,27,28,29,30,31,32).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 504.64 g/mol, XLogP of 1.27, 20 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]-2-[4-[[4-(butylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23787317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).