ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate

C28H36N6O3 — CID 70688114

IUPACethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(Nc3nc(Nc4c(C)cc(C)cc4C)nc(OC)n3)CC2)cc1
InChIInChI=1S/C28H36N6O3/c1-6-37-25(35)22-9-7-21(8-10-22)17-34-13-11-23(12-14-34)29-26-31-27(33-28(32-26)36-5)30-24-19(3)15-18(2)16-20(24)4/h7-10,15-16,23H,6,11-14,17H2,1-5H3,(H2,29,30,31,32,33)
InChIKeyVCIYEWKXHOBZCE-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.80
Rot. Bonds9

About ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate

ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 70688114) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID70688114
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Nameethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(Nc3nc(Nc4c(C)cc(C)cc4C)nc(OC)n3)CC2)cc1
InChIInChI=1S/C28H36N6O3/c1-6-37-25(35)22-9-7-21(8-10-22)17-34-13-11-23(12-14-34)29-26-31-27(33-28(32-26)36-5)30-24-19(3)15-18(2)16-20(24)4/h7-10,15-16,23H,6,11-14,17H2,1-5H3,(H2,29,30,31,32,33)
InChIKeyVCIYEWKXHOBZCE-UHFFFAOYSA-N
XLogP4.80
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate (CID 70688114) is ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2CCC(Nc3nc(Nc4c(C)cc(C)cc4C)nc(OC)n3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is VCIYEWKXHOBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-6-37-25(35)22-9-7-21(8-10-22)17-34-13-11-23(12-14-34)29-26-31-27(33-28(32-26)36-5)30-24-19(3)15-18(2)16-20(24)4/h7-10,15-16,23H,6,11-14,17H2,1-5H3,(H2,29,30,31,32,33).
What are the key properties of ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate?
ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 504.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-methoxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 70688114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).