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

C30H40N6O3 — CID 23386484

IUPAC2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C30H40N6O3/c1-7-9-10-21(8-2)19-39-27(38)23-13-17-25(18-14-23)34-29-32-20(3)31-28(35-29)33-24-15-11-22(12-16-24)26(37)36-30(4,5)6/h11-18,21H,7-10,19H2,1-6H3,(H,36,37)(H2,31,32,33,34,35)
InChIKeyXFTWSDIWSWRKON-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.57
Rot. Bonds12

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

2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 23386484) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID23386484
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C30H40N6O3/c1-7-9-10-21(8-2)19-39-27(38)23-13-17-25(18-14-23)34-29-32-20(3)31-28(35-29)33-24-15-11-22(12-16-24)26(37)36-30(4,5)6/h11-18,21H,7-10,19H2,1-6H3,(H,36,37)(H2,31,32,33,34,35)
InChIKeyXFTWSDIWSWRKON-UHFFFAOYSA-N
XLogP6.57
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate (CID 23386484) is 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(Nc2nc(C)nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is XFTWSDIWSWRKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-7-9-10-21(8-2)19-39-27(38)23-13-17-25(18-14-23)34-29-32-20(3)31-28(35-29)33-24-15-11-22(12-16-24)26(37)36-30(4,5)6/h11-18,21H,7-10,19H2,1-6H3,(H,36,37)(H2,31,32,33,34,35).
What are the key properties of 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate?
2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 532.69 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 23386484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).