(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide

C21H36N4O4 — CID 163756151

IUPAC(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
SMILESCCOC(C)CCOCCn1cc(CCCCNC(=O)/C=C/C(=O)C(C)C)nn1
InChIInChI=1S/C21H36N4O4/c1-5-29-18(4)11-14-28-15-13-25-16-19(23-24-25)8-6-7-12-22-21(27)10-9-20(26)17(2)3/h9-10,16-18H,5-8,11-15H2,1-4H3,(H,22,27)/b10-9+
InChIKeyLUFRPLMKCOMBAA-MDZDMXLPSA-N
MW408.54 g/mol
LogP2.33
Rot. Bonds16

About (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide

(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide (PubChem CID 163756151) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
PubChem CID163756151
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
SMILESCCOC(C)CCOCCn1cc(CCCCNC(=O)/C=C/C(=O)C(C)C)nn1
InChIInChI=1S/C21H36N4O4/c1-5-29-18(4)11-14-28-15-13-25-16-19(23-24-25)8-6-7-12-22-21(27)10-9-20(26)17(2)3/h9-10,16-18H,5-8,11-15H2,1-4H3,(H,22,27)/b10-9+
InChIKeyLUFRPLMKCOMBAA-MDZDMXLPSA-N
XLogP2.33
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420731
(Z)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420656
2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
CID 178007512
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
1-[2-(2-ethoxyethoxy)ethyl]-4-pentyltriazole
CID 167478835
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide?
The IUPAC name of (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide (CID 163756151) is (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide?
The canonical SMILES for (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide is CCOC(C)CCOCCn1cc(CCCCNC(=O)/C=C/C(=O)C(C)C)nn1.
What is the InChIKey of (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide?
The InChIKey is LUFRPLMKCOMBAA-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-5-29-18(4)11-14-28-15-13-25-16-19(23-24-25)8-6-7-12-22-21(27)10-9-20(26)17(2)3/h9-10,16-18H,5-8,11-15H2,1-4H3,(H,22,27)/b10-9+.
What are the key properties of (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide?
(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide has a molecular weight of 408.54 g/mol, XLogP of 2.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide is sourced from PubChem (CID 163756151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).