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

C27H46N8O4 — CID 23758160

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23758160) has the molecular formula C27H46N8O4 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23758160
• Molecular Formula: C27H46N8O4
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.36
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: CCCCCCCCNc1nc(NCCO)nc(Nc2ccc(CC(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C27H46N8O4/c1-2-3-4-5-6-7-13-30-25-33-26(31-14-16-36)35-27(34-25)32-23-10-8-22(9-11-23)21-24(37)29-15-18-39-20-19-38-17-12-28/h8-11,36H,2-7,12-21,28H2,1H3,(H,29,37)(H3,30,31,32,33,34,35)
• InChIKey: KIZODHNZNFVVJO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 168.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	2.44
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-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23758160) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-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-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CCCCCCCCNc1nc(NCCO)nc(Nc2ccc(CC(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is KIZODHNZNFVVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N8O4/c1-2-3-4-5-6-7-13-30-25-33-26(31-14-16-36)35-27(34-25)32-23-10-8-22(9-11-23)21-24(37)29-15-18-39-20-19-38-17-12-28/h8-11,36H,2-7,12-21,28H2,1H3,(H,29,37)(H3,30,31,32,33,34,35).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 546.72 g/mol, XLogP of 2.44, 23 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-(2-hydroxyethylamino)-6-(octylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23758160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).