4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine

C24H32N8O4 — CID 23758435

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23758435) has the molecular formula C24H32N8O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 23758435
• Molecular Formula: C24H32N8O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.25
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: NCCOCCOCCNc1nc(NCCc2ccccn2)nc(NCc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C24H32N8O4/c25-7-11-33-13-14-34-12-10-28-23-30-22(27-9-6-19-3-1-2-8-26-19)31-24(32-23)29-16-18-4-5-20-21(15-18)36-17-35-20/h1-5,8,15H,6-7,9-14,16-17,25H2,(H3,27,28,29,30,31,32)
• InChIKey: LMCIVEQKTXXNMG-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine (CID 23758435) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine is NCCOCCOCCNc1nc(NCCc2ccccn2)nc(NCc2ccc3c(c2)OCO3)n1.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is LMCIVEQKTXXNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O4/c25-7-11-33-13-14-34-12-10-28-23-30-22(27-9-6-19-3-1-2-8-26-19)31-24(32-23)29-16-18-4-5-20-21(15-18)36-17-35-20/h1-5,8,15H,6-7,9-14,16-17,25H2,(H3,27,28,29,30,31,32).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 496.57 g/mol, XLogP of 1.67, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23758435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).