4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine

C26H36N6O5 — CID 23844770

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 23844770) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 23844770
• Molecular Formula: C26H36N6O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine
• SMILES: COc1cc(CNc2nc(Cc3ccccc3)nc(NCCOCCOCCN)n2)cc(OC)c1OC
• InChI: InChI=1S/C26H36N6O5/c1-33-21-15-20(16-22(34-2)24(21)35-3)18-29-26-31-23(17-19-7-5-4-6-8-19)30-25(32-26)28-10-12-37-14-13-36-11-9-27/h4-8,15-16H,9-14,17-18,27H2,1-3H3,(H2,28,29,30,31,32)
• InChIKey: CTVAPWNSMBGNGT-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 134.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
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 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine (CID 23844770) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine is COc1cc(CNc2nc(Cc3ccccc3)nc(NCCOCCOCCN)n2)cc(OC)c1OC.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is CTVAPWNSMBGNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-33-21-15-20(16-22(34-2)24(21)35-3)18-29-26-31-23(17-19-7-5-4-6-8-19)30-25(32-26)28-10-12-37-14-13-36-11-9-27/h4-8,15-16H,9-14,17-18,27H2,1-3H3,(H2,28,29,30,31,32).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 512.61 g/mol, XLogP of 2.50, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-benzyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23844770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).