2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate

C44H63N7O5 — CID 159732449

About 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate

2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate (PubChem CID 159732449) has the molecular formula C44H63N7O5 and a molecular weight of 770.03 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate
• PubChem CID: 159732449
• Molecular Formula: C44H63N7O5
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.49
• IUPAC Name: 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate
• SMILES: CCCCC(CC)COC(=O)c1ccc(NC2N=C(Nc3ccc(C(=O)NC(C)(C)C)cc3)NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)=N2)cc1
• InChI: InChI=1S/C44H63N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31,39,43,47,53H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,48,49,50)
• InChIKey: NBKAEKLXBZKKDQ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 157.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate?

The IUPAC name of 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate (CID 159732449) is 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate.

What is the SMILES notation for 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate?

The canonical SMILES for 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(NC2N=C(Nc3ccc(C(=O)NC(C)(C)C)cc3)NC(Nc3ccc(C(O)OCC(CC)CCCC)cc3)=N2)cc1.

What is the InChIKey of 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate?

The InChIKey is NBKAEKLXBZKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31,39,43,47,53H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,48,49,50).

What are the key properties of 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate?

2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate has a molecular weight of 770.03 g/mol, XLogP of 9.05, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-[[2-[4-(tert-butylcarbamoyl)anilino]-6-[4-[2-ethylhexoxy(hydroxy)methyl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]amino]benzoate is sourced from PubChem (CID 159732449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).