4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine

C23H24FN3O3 — CID 22061021

About 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine

4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine (PubChem CID 22061021) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine
• PubChem CID: 22061021
• Molecular Formula: C23H24FN3O3
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.18
• IUPAC Name: 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine
• SMILES: CCCCOc1ccc(Nc2cc(Nc3ccc4c(c3)OCCO4)ncc2F)cc1
• InChI: InChI=1S/C23H24FN3O3/c1-2-3-10-28-18-7-4-16(5-8-18)26-20-14-23(25-15-19(20)24)27-17-6-9-21-22(13-17)30-12-11-29-21/h4-9,13-15H,2-3,10-12H2,1H3,(H2,25,26,27)
• InChIKey: JGZJJOWLFBHIDK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 64.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine?

The IUPAC name of 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine (CID 22061021) is 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine.

What is the SMILES notation for 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine?

The canonical SMILES for 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine is CCCCOc1ccc(Nc2cc(Nc3ccc4c(c3)OCCO4)ncc2F)cc1.

What is the InChIKey of 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine?

The InChIKey is JGZJJOWLFBHIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-2-3-10-28-18-7-4-16(5-8-18)26-20-14-23(25-15-19(20)24)27-17-6-9-21-22(13-17)30-12-11-29-21/h4-9,13-15H,2-3,10-12H2,1H3,(H2,25,26,27).

What are the key properties of 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine?

4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine has a molecular weight of 409.46 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-butoxyphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyridine-2,4-diamine is sourced from PubChem (CID 22061021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).