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

C51H64N8O6 — CID 134217399

IUPAC2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NC(C)(C)C)cc4)nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)n3)cc2)cc1
InChIInChI=1S/C51H64N8O6/c1-8-12-14-34(10-3)32-64-46(62)38-20-28-40(29-21-38)52-44(60)36-16-24-41(25-17-36)53-48-56-49(54-42-26-18-37(19-27-42)45(61)59-51(5,6)7)58-50(57-48)55-43-30-22-39(23-31-43)47(63)65-33-35(11-4)15-13-9-2/h16-31,34-35H,8-15,32-33H2,1-7H3,(H,52,60)(H,59,61)(H3,53,54,55,56,57,58)
InChIKeyZTLAFTKMCMPRAD-UHFFFAOYSA-N
MW885.12 g/mol
LogP11.63
Rot. Bonds23

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

2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 134217399) has the molecular formula C51H64N8O6 and a molecular weight of 885.12 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID134217399
Molecular FormulaC51H64N8O6
Molecular Weight885.12 g/mol
Exact Mass884.49
IUPAC Name2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NC(C)(C)C)cc4)nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)n3)cc2)cc1
InChIInChI=1S/C51H64N8O6/c1-8-12-14-34(10-3)32-64-46(62)38-20-28-40(29-21-38)52-44(60)36-16-24-41(25-17-36)53-48-56-49(54-42-26-18-37(19-27-42)45(61)59-51(5,6)7)58-50(57-48)55-43-30-22-39(23-31-43)47(63)65-33-35(11-4)15-13-9-2/h16-31,34-35H,8-15,32-33H2,1-7H3,(H,52,60)(H,59,61)(H3,53,54,55,56,57,58)
InChIKeyZTLAFTKMCMPRAD-UHFFFAOYSA-N
XLogP11.63
TPSA185.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.12
LogP ≤ 511.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 134217399) is 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NC(C)(C)C)cc4)nc(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)n3)cc2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ZTLAFTKMCMPRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O6/c1-8-12-14-34(10-3)32-64-46(62)38-20-28-40(29-21-38)52-44(60)36-16-24-41(25-17-36)53-48-56-49(54-42-26-18-37(19-27-42)45(61)59-51(5,6)7)58-50(57-48)55-43-30-22-39(23-31-43)47(63)65-33-35(11-4)15-13-9-2/h16-31,34-35H,8-15,32-33H2,1-7H3,(H,52,60)(H,59,61)(H3,53,54,55,56,57,58).
What are the key properties of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 885.12 g/mol, XLogP of 11.63, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-[[4-(2-ethylhexoxycarbonyl)phenyl]carbamoyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 134217399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).