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

C22H38N4O6 — CID 167420712

IUPAC(E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCOCCOCCn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1
InChIInChI=1S/C22H38N4O6/c1-18(2)17-32-14-13-31-12-11-30-10-9-29-8-7-26-16-20(24-25-26)15-23-22(28)6-5-21(27)19(3)4/h5-6,16,18-19H,7-15,17H2,1-4H3,(H,23,28)/b6-5+
InChIKeyAVNOAFVQUSGAIU-AATRIKPKSA-N
MW454.57 g/mol
LogP1.40
Rot. Bonds19

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

(E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (PubChem CID 167420712) has the molecular formula C22H38N4O6 and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
PubChem CID167420712
Molecular FormulaC22H38N4O6
Molecular Weight454.57 g/mol
Exact Mass454.28
IUPAC Name(E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCC(C)COCCOCCOCCOCCn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1
InChIInChI=1S/C22H38N4O6/c1-18(2)17-32-14-13-31-12-11-30-10-9-29-8-7-26-16-20(24-25-26)15-23-22(28)6-5-21(27)19(3)4/h5-6,16,18-19H,7-15,17H2,1-4H3,(H,23,28)/b6-5+
InChIKeyAVNOAFVQUSGAIU-AATRIKPKSA-N
XLogP1.40
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The IUPAC name of (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (CID 167420712) is (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.
What is the SMILES notation for (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The canonical SMILES for (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is CC(C)COCCOCCOCCOCCn1cc(CNC(=O)/C=C/C(=O)C(C)C)nn1.
What is the InChIKey of (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The InChIKey is AVNOAFVQUSGAIU-AATRIKPKSA-N. The full InChI is InChI=1S/C22H38N4O6/c1-18(2)17-32-14-13-31-12-11-30-10-9-29-8-7-26-16-20(24-25-26)15-23-22(28)6-5-21(27)19(3)4/h5-6,16,18-19H,7-15,17H2,1-4H3,(H,23,28)/b6-5+.
What are the key properties of (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
(E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide has a molecular weight of 454.57 g/mol, XLogP of 1.40, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-N-[[1-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is sourced from PubChem (CID 167420712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).