ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide

C21H40N4O4 — CID 178007945

IUPACethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
SMILESCC.CC.CCCOCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C17H28N4O4.2C2H6/c1-4-8-24-10-11-25-9-7-21-13-15(19-20-21)12-18-17(23)6-5-16(22)14(2)3;2*1-2/h5-6,13-14H,4,7-12H2,1-3H3,(H,18,23);2*1-2H3/b6-5-;;
InChIKeyQZEKOOFJUSLTPB-XNOMRPDFSA-N
MW412.58 g/mol
LogP3.17
Rot. Bonds13

About ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide

ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide (PubChem CID 178007945) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide.

Molecular Properties

Compound Nameethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
PubChem CID178007945
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nameethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
SMILESCC.CC.CCCOCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C17H28N4O4.2C2H6/c1-4-8-24-10-11-25-9-7-21-13-15(19-20-21)12-18-17(23)6-5-16(22)14(2)3;2*1-2/h5-6,13-14H,4,7-12H2,1-3H3,(H,18,23);2*1-2H3/b6-5-;;
InChIKeyQZEKOOFJUSLTPB-XNOMRPDFSA-N
XLogP3.17
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.17
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

(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
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
CID 163756151
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
CID 167491560
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexanecarboxamide
CID 156509217
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide?
The IUPAC name of ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide (CID 178007945) is ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide.
What is the SMILES notation for ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide?
The canonical SMILES for ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide is CC.CC.CCCOCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1.
What is the InChIKey of ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide?
The InChIKey is QZEKOOFJUSLTPB-XNOMRPDFSA-N. The full InChI is InChI=1S/C17H28N4O4.2C2H6/c1-4-8-24-10-11-25-9-7-21-13-15(19-20-21)12-18-17(23)6-5-16(22)14(2)3;2*1-2/h5-6,13-14H,4,7-12H2,1-3H3,(H,18,23);2*1-2H3/b6-5-;;.
What are the key properties of ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide?
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide has a molecular weight of 412.58 g/mol, XLogP of 3.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide is sourced from PubChem (CID 178007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).