ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate

C38H63N13O6 — CID 20526092

IUPACethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
SMILESCCOC(=O)/C=N/c1nc(NC2CC(C)(C)N(C)C(C)(C)C2)nc(OCCNCCOc2nc(/N=C/C(=O)OCC)nc(NC3CC(C)(C)N(C)C(C)(C)C3)n2)n1
InChIInChI=1S/C38H63N13O6/c1-13-54-27(52)23-40-29-44-31(42-25-19-35(3,4)50(11)36(5,6)20-25)48-33(46-29)56-17-15-39-16-18-57-34-47-30(41-24-28(53)55-14-2)45-32(49-34)43-26-21-37(7,8)51(12)38(9,10)22-26/h23-26,39H,13-22H2,1-12H3,(H,42,44,46,48)(H,43,45,47,49)/b40-23+,41-24+
InChIKeyBGVOHJMJICFFCX-FPFARLDVSA-N
MW798.01 g/mol
LogP3.76
Rot. Bonds18

About ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate

ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate (PubChem CID 20526092) has the molecular formula C38H63N13O6 and a molecular weight of 798.01 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
PubChem CID20526092
Molecular FormulaC38H63N13O6
Molecular Weight798.01 g/mol
Exact Mass797.50
IUPAC Nameethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
SMILESCCOC(=O)/C=N/c1nc(NC2CC(C)(C)N(C)C(C)(C)C2)nc(OCCNCCOc2nc(/N=C/C(=O)OCC)nc(NC3CC(C)(C)N(C)C(C)(C)C3)n2)n1
InChIInChI=1S/C38H63N13O6/c1-13-54-27(52)23-40-29-44-31(42-25-19-35(3,4)50(11)36(5,6)20-25)48-33(46-29)56-17-15-39-16-18-57-34-47-30(41-24-28(53)55-14-2)45-32(49-34)43-26-21-37(7,8)51(12)38(9,10)22-26/h23-26,39H,13-22H2,1-12H3,(H,42,44,46,48)(H,43,45,47,49)/b40-23+,41-24+
InChIKeyBGVOHJMJICFFCX-FPFARLDVSA-N
XLogP3.76
TPSA215.69 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.01
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The IUPAC name of ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate (CID 20526092) is ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate.
What is the SMILES notation for ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The canonical SMILES for ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate is CCOC(=O)/C=N/c1nc(NC2CC(C)(C)N(C)C(C)(C)C2)nc(OCCNCCOc2nc(/N=C/C(=O)OCC)nc(NC3CC(C)(C)N(C)C(C)(C)C3)n2)n1.
What is the InChIKey of ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The InChIKey is BGVOHJMJICFFCX-FPFARLDVSA-N. The full InChI is InChI=1S/C38H63N13O6/c1-13-54-27(52)23-40-29-44-31(42-25-19-35(3,4)50(11)36(5,6)20-25)48-33(46-29)56-17-15-39-16-18-57-34-47-30(41-24-28(53)55-14-2)45-32(49-34)43-26-21-37(7,8)51(12)38(9,10)22-26/h23-26,39H,13-22H2,1-12H3,(H,42,44,46,48)(H,43,45,47,49)/b40-23+,41-24+.
What are the key properties of ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate has a molecular weight of 798.01 g/mol, XLogP of 3.76, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[4-[2-[2-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]oxy]ethylamino]ethoxy]-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate is sourced from PubChem (CID 20526092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).