2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

C43H57N7O5 — CID 10147085

About 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 10147085) has the molecular formula C43H57N7O5 and a molecular weight of 751.97 g/mol. Its IUPAC name is 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
• PubChem CID: 10147085
• Molecular Formula: C43H57N7O5
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.44
• IUPAC Name: 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
• SMILES: CCCCC(C)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
• InChI: InChI=1S/C43H57N7O5/c1-8-11-13-29(4)27-54-38(52)32-17-23-35(24-18-32)45-41-47-40(44-34-21-15-31(16-22-34)37(51)50-43(5,6)7)48-42(49-41)46-36-25-19-33(20-26-36)39(53)55-28-30(10-3)14-12-9-2/h15-26,29-30H,8-14,27-28H2,1-7H3,(H,50,51)(H3,44,45,46,47,48,49)
• InChIKey: FJHLYSPXOBGXAS-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The IUPAC name of 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 10147085) is 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

What is the SMILES notation for 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The canonical SMILES for 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(C)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.

What is the InChIKey of 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

The InChIKey is FJHLYSPXOBGXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N7O5/c1-8-11-13-29(4)27-54-38(52)32-17-23-35(24-18-32)45-41-47-40(44-34-21-15-31(16-22-34)37(51)50-43(5,6)7)48-42(49-41)46-36-25-19-33(20-26-36)39(53)55-28-30(10-3)14-12-9-2/h15-26,29-30H,8-14,27-28H2,1-7H3,(H,50,51)(H3,44,45,46,47,48,49).

What are the key properties of 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?

2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 751.97 g/mol, XLogP of 9.99, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 10147085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).