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

C38H64N14O4 — CID 20526087

IUPACethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
SMILESCCOC(=O)/C=N/c1nc(NCCCCCCNc2nc(/N=C/C(=O)OCC)nc(NC3CC(C)(C)NC(C)(C)C3)n2)nc(NC2CC(C)(C)NC(C)(C)C2)n1
InChIInChI=1S/C38H64N14O4/c1-11-55-27(53)23-41-31-45-29(47-33(49-31)43-25-19-35(3,4)51-36(5,6)20-25)39-17-15-13-14-16-18-40-30-46-32(42-24-28(54)56-12-2)50-34(48-30)44-26-21-37(7,8)52-38(9,10)22-26/h23-26,51-52H,11-22H2,1-10H3,(H2,39,43,45,47,49)(H2,40,44,46,48,50)/b41-23+,42-24+
InChIKeyKRZNQHPNTSKNGZ-WAJJMWJGSA-N
MW781.02 g/mol
LogP5.11
Rot. Bonds19

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

ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate (PubChem CID 20526087) has the molecular formula C38H64N14O4 and a molecular weight of 781.02 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
PubChem CID20526087
Molecular FormulaC38H64N14O4
Molecular Weight781.02 g/mol
Exact Mass780.52
IUPAC Nameethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate
SMILESCCOC(=O)/C=N/c1nc(NCCCCCCNc2nc(/N=C/C(=O)OCC)nc(NC3CC(C)(C)NC(C)(C)C3)n2)nc(NC2CC(C)(C)NC(C)(C)C2)n1
InChIInChI=1S/C38H64N14O4/c1-11-55-27(53)23-41-31-45-29(47-33(49-31)43-25-19-35(3,4)51-36(5,6)20-25)39-17-15-13-14-16-18-40-30-46-32(42-24-28(54)56-12-2)50-34(48-30)44-26-21-37(7,8)52-38(9,10)22-26/h23-26,51-52H,11-22H2,1-10H3,(H2,39,43,45,47,49)(H2,40,44,46,48,50)/b41-23+,42-24+
InChIKeyKRZNQHPNTSKNGZ-WAJJMWJGSA-N
XLogP5.11
TPSA226.84 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-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-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The IUPAC name of ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate (CID 20526087) is ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate.
What is the SMILES notation for ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The canonical SMILES for ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate is CCOC(=O)/C=N/c1nc(NCCCCCCNc2nc(/N=C/C(=O)OCC)nc(NC3CC(C)(C)NC(C)(C)C3)n2)nc(NC2CC(C)(C)NC(C)(C)C2)n1.
What is the InChIKey of ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
The InChIKey is KRZNQHPNTSKNGZ-WAJJMWJGSA-N. The full InChI is InChI=1S/C38H64N14O4/c1-11-55-27(53)23-41-31-45-29(47-33(49-31)43-25-19-35(3,4)51-36(5,6)20-25)39-17-15-13-14-16-18-40-30-46-32(42-24-28(54)56-12-2)50-34(48-30)44-26-21-37(7,8)52-38(9,10)22-26/h23-26,51-52H,11-22H2,1-10H3,(H2,39,43,45,47,49)(H2,40,44,46,48,50)/b41-23+,42-24+.
What are the key properties of ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate?
ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate has a molecular weight of 781.02 g/mol, XLogP of 5.11, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[4-[6-[[4-[(E)-(2-ethoxy-2-oxoethylidene)amino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]hexylamino]-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]acetate is sourced from PubChem (CID 20526087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).