2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate

C34H47N5O4 — CID 23386483

IUPAC2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChIInChI=1S/C34H47N5O4/c1-6-10-12-25(8-3)22-42-31(40)27-14-18-29(19-15-27)37-33-35-24(5)36-34(39-33)38-30-20-16-28(17-21-30)32(41)43-23-26(9-4)13-11-7-2/h14-21,25-26H,6-13,22-23H2,1-5H3,(H2,35,36,37,38,39)
InChIKeyZWSAIRXDFXUADB-UHFFFAOYSA-N
MW589.78 g/mol
LogP8.41
Rot. Bonds18

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

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 23386483) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID23386483
Molecular FormulaC34H47N5O4
Molecular Weight589.78 g/mol
Exact Mass589.36
IUPAC Name2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
InChIInChI=1S/C34H47N5O4/c1-6-10-12-25(8-3)22-42-31(40)27-14-18-29(19-15-27)37-33-35-24(5)36-34(39-33)38-30-20-16-28(17-21-30)32(41)43-23-26(9-4)13-11-7-2/h14-21,25-26H,6-13,22-23H2,1-5H3,(H2,35,36,37,38,39)
InChIKeyZWSAIRXDFXUADB-UHFFFAOYSA-N
XLogP8.41
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 163772746
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 59071758
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[4-(nitrosomethyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate;2-methylpropane
CID 159737480
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(2E)-penta-2,4-dien-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 145093183
2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 58607396
3-[2,5-di(propan-2-yl)phenyl]prop-2-enoic acid;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 139330395
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-[[4-(4-acetylanilino)-6-(4-heptan-3-yloxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]methyl]benzoate;molecular hydrogen;tetradecyl 4-[[4,6-bis(4-tetradecoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 159921157
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate (CID 23386483) is 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ZWSAIRXDFXUADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-6-10-12-25(8-3)22-42-31(40)27-14-18-29(19-15-27)37-33-35-24(5)36-34(39-33)38-30-20-16-28(17-21-30)32(41)43-23-26(9-4)13-11-7-2/h14-21,25-26H,6-13,22-23H2,1-5H3,(H2,35,36,37,38,39).
What are the key properties of 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 589.78 g/mol, XLogP of 8.41, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 23386483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).