N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine

C26H34N8O4 — CID 23956485

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 23956485) has the molecular formula C26H34N8O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
• PubChem CID: 23956485
• Molecular Formula: C26H34N8O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
• SMILES: NCCOCCOCCNc1nc(Cc2ccccc2)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
• InChI: InChI=1S/C26H34N8O4/c27-10-16-37-18-19-38-17-11-28-25-29-24(20-21-4-2-1-3-5-21)30-26(31-25)33-14-12-32(13-15-33)22-6-8-23(9-7-22)34(35)36/h1-9H,10-20,27H2,(H,28,29,30,31)
• InChIKey: PSXPQQKKOFQNKG-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 144.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine (CID 23956485) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine is NCCOCCOCCNc1nc(Cc2ccccc2)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?

The InChIKey is PSXPQQKKOFQNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O4/c27-10-16-37-18-19-38-17-11-28-25-29-24(20-21-4-2-1-3-5-21)30-26(31-25)33-14-12-32(13-15-33)22-6-8-23(9-7-22)34(35)36/h1-9H,10-20,27H2,(H,28,29,30,31).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 522.61 g/mol, XLogP of 2.10, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-benzyl-6-[4-(4-nitrophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 23956485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).