ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate

C37H64N8O4 — CID 173377549

IUPACethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate
SMILESCCOC(=O)C(=Nc1nc(N=C(C(=O)OCC)C2CC(C)(C)NC(C)(C)C2)nc(NC(C)(C)CC(C)(C)C)n1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C37H64N8O4/c1-16-48-27(46)25(23-18-33(6,7)44-34(8,9)19-23)38-29-40-30(42-31(41-29)43-37(14,15)22-32(3,4)5)39-26(28(47)49-17-2)24-20-35(10,11)45-36(12,13)21-24/h23-24,44-45H,16-22H2,1-15H3,(H,40,41,42,43)
InChIKeyDKKOBVSLCZUNHG-UHFFFAOYSA-N
MW684.97 g/mol
LogP6.88
Rot. Bonds11

About ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate

ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate (PubChem CID 173377549) has the molecular formula C37H64N8O4 and a molecular weight of 684.97 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate
PubChem CID173377549
Molecular FormulaC37H64N8O4
Molecular Weight684.97 g/mol
Exact Mass684.51
IUPAC Nameethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate
SMILESCCOC(=O)C(=Nc1nc(N=C(C(=O)OCC)C2CC(C)(C)NC(C)(C)C2)nc(NC(C)(C)CC(C)(C)C)n1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C37H64N8O4/c1-16-48-27(46)25(23-18-33(6,7)44-34(8,9)19-23)38-29-40-30(42-31(41-29)43-37(14,15)22-32(3,4)5)39-26(28(47)49-17-2)24-20-35(10,11)45-36(12,13)21-24/h23-24,44-45H,16-22H2,1-15H3,(H,40,41,42,43)
InChIKeyDKKOBVSLCZUNHG-UHFFFAOYSA-N
XLogP6.88
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate?
The IUPAC name of ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate (CID 173377549) is ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate.
What is the SMILES notation for ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate?
The canonical SMILES for ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate is CCOC(=O)C(=Nc1nc(N=C(C(=O)OCC)C2CC(C)(C)NC(C)(C)C2)nc(NC(C)(C)CC(C)(C)C)n1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate?
The InChIKey is DKKOBVSLCZUNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N8O4/c1-16-48-27(46)25(23-18-33(6,7)44-34(8,9)19-23)38-29-40-30(42-31(41-29)43-37(14,15)22-32(3,4)5)39-26(28(47)49-17-2)24-20-35(10,11)45-36(12,13)21-24/h23-24,44-45H,16-22H2,1-15H3,(H,40,41,42,43).
What are the key properties of ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate?
ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate has a molecular weight of 684.97 g/mol, XLogP of 6.88, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-ethoxy-2-oxo-1-(2,2,6,6-tetramethylpiperidin-4-yl)ethylidene]amino]-6-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazin-2-yl]imino]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetate is sourced from PubChem (CID 173377549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).