1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one

C14H25N3O — CID 134406342

IUPAC1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one
SMILESC/C=C(\C=N\CC)N1CCN(CC(C)C)CC1=O
InChIInChI=1S/C14H25N3O/c1-5-13(9-15-6-2)17-8-7-16(10-12(3)4)11-14(17)18/h5,9,12H,6-8,10-11H2,1-4H3/b13-5+,15-9+
InChIKeyTUQYQYMAXNISKG-GJSXYQNNSA-N
MW251.37 g/mol
LogP1.78
Rot. Bonds5

About 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one

1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 134406342) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one
PubChem CID134406342
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one
SMILESC/C=C(\C=N\CC)N1CCN(CC(C)C)CC1=O
InChIInChI=1S/C14H25N3O/c1-5-13(9-15-6-2)17-8-7-16(10-12(3)4)11-14(17)18/h5,9,12H,6-8,10-11H2,1-4H3/b13-5+,15-9+
InChIKeyTUQYQYMAXNISKG-GJSXYQNNSA-N
XLogP1.78
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one (CID 134406342) is 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one is C/C=C(\C=N\CC)N1CCN(CC(C)C)CC1=O.
What is the InChIKey of 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one?
The InChIKey is TUQYQYMAXNISKG-GJSXYQNNSA-N. The full InChI is InChI=1S/C14H25N3O/c1-5-13(9-15-6-2)17-8-7-16(10-12(3)4)11-14(17)18/h5,9,12H,6-8,10-11H2,1-4H3/b13-5+,15-9+.
What are the key properties of 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one?
1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one has a molecular weight of 251.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 134406342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).