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

C18H30N4O4 — CID 167408782

IUPAC(Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C18H30N4O4/c1-14(2)13-26-10-9-25-8-7-22-12-16(20-21-22)11-19-18(24)6-5-17(23)15(3)4/h5-6,12,14-15H,7-11,13H2,1-4H3,(H,19,24)/b6-5-
InChIKeyJWBTWVUPIPZKJK-WAYWQWQTSA-N
MW366.46 g/mol
LogP1.36
Rot. Bonds13

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

(Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (PubChem CID 167408782) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
PubChem CID167408782
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name(Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1
InChIInChI=1S/C18H30N4O4/c1-14(2)13-26-10-9-25-8-7-22-12-16(20-21-22)11-19-18(24)6-5-17(23)15(3)4/h5-6,12,14-15H,7-11,13H2,1-4H3,(H,19,24)/b6-5-
InChIKeyJWBTWVUPIPZKJK-WAYWQWQTSA-N
XLogP1.36
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The IUPAC name of (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (CID 167408782) is (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.
What is the SMILES notation for (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The canonical SMILES for (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is CC(C)COCCOCCn1cc(CNC(=O)/C=C\C(=O)C(C)C)nn1.
What is the InChIKey of (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The InChIKey is JWBTWVUPIPZKJK-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-14(2)13-26-10-9-25-8-7-22-12-16(20-21-22)11-19-18(24)6-5-17(23)15(3)4/h5-6,12,14-15H,7-11,13H2,1-4H3,(H,19,24)/b6-5-.
What are the key properties of (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
(Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide has a molecular weight of 366.46 g/mol, XLogP of 1.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is sourced from PubChem (CID 167408782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).