(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

C20H34N4O5 — CID 167420731

IUPAC(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C20H34N4O5/c1-16(2)15-29-12-11-28-10-9-27-8-7-24-14-18(22-23-24)13-21-20(26)6-5-19(25)17(3)4/h5-6,14,16-17H,7-13,15H2,1-4H3,(H,21,26)/b6-5-
InChIKeyHJNQARDJGMXQLT-WAYWQWQTSA-N
MW410.52 g/mol
LogP1.38
Rot. Bonds16

About (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (PubChem CID 167420731) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
PubChem CID167420731
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C20H34N4O5/c1-16(2)15-29-12-11-28-10-9-27-8-7-24-14-18(22-23-24)13-21-20(26)6-5-19(25)17(3)4/h5-6,14,16-17H,7-13,15H2,1-4H3,(H,21,26)/b6-5-
InChIKeyHJNQARDJGMXQLT-WAYWQWQTSA-N
XLogP1.38
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420656
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167221489
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
2-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449803
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883
2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
CID 178007764
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
(E)-N-[4-[1-[2-(3-ethoxybutoxy)ethyl]triazol-4-yl]butyl]-5-methyl-4-oxohex-2-enamide
CID 163756151
4-(2-chloroethyl)-1-[2-(2-methylpropoxy)ethyl]triazole
CID 106456469
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
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

Frequently Asked Questions

What is the IUPAC name of (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The IUPAC name of (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (CID 167420731) is (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.
What is the SMILES notation for (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The canonical SMILES for (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is CC(C)COCCOCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1.
What is the InChIKey of (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The InChIKey is HJNQARDJGMXQLT-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-16(2)15-29-12-11-28-10-9-27-8-7-24-14-18(22-23-24)13-21-20(26)6-5-19(25)17(3)4/h5-6,14,16-17H,7-13,15H2,1-4H3,(H,21,26)/b6-5-.
What are the key properties of (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide has a molecular weight of 410.52 g/mol, XLogP of 1.38, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is sourced from PubChem (CID 167420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).