N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C32H43N7O3 — CID 5146690

About N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 5146690) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 5146690
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
• SMILES: CCCCCCOc1ccc(OCCOc2ccc(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1
• InChI: InChI=1S/C32H43N7O3/c1-2-3-4-9-22-40-28-14-16-29(17-15-28)42-24-23-41-27-12-10-26(11-13-27)25-33-37-30-34-31(38-18-5-6-19-38)36-32(35-30)39-20-7-8-21-39/h10-17,25H,2-9,18-24H2,1H3,(H,34,35,36,37)
• InChIKey: SQIOMIKJCDDZRT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 97.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 5146690) is N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is CCCCCCOc1ccc(OCCOc2ccc(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1.

What is the InChIKey of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is SQIOMIKJCDDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-2-3-4-9-22-40-28-14-16-29(17-15-28)42-24-23-41-27-12-10-26(11-13-27)25-33-37-30-34-31(38-18-5-6-19-38)36-32(35-30)39-20-7-8-21-39/h10-17,25H,2-9,18-24H2,1H3,(H,34,35,36,37).

What are the key properties of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?

N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 573.74 g/mol, XLogP of 5.93, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5146690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).