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

C31H38N8O3 — CID 23956545

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23956545) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23956545
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1
• InChI: InChI=1S/C31H38N8O3/c32-15-17-41-19-20-42-18-16-33-28(40)21-24-11-13-27(14-12-24)36-31-38-29(34-22-25-7-3-1-4-8-25)37-30(39-31)35-23-26-9-5-2-6-10-26/h1-14H,15-23,32H2,(H,33,40)(H3,34,35,36,37,38,39)
• InChIKey: IWGLQFLBLVTFQP-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 148.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	3.49
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]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23956545) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1.

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

The InChIKey is IWGLQFLBLVTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c32-15-17-41-19-20-42-18-16-33-28(40)21-24-11-13-27(14-12-24)36-31-38-29(34-22-25-7-3-1-4-8-25)37-30(39-31)35-23-26-9-5-2-6-10-26/h1-14H,15-23,32H2,(H,33,40)(H3,34,35,36,37,38,39).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 570.70 g/mol, XLogP of 3.49, 18 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]-2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23956545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).