3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one

C12H19N3O — CID 134406472

IUPAC3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
SMILESC=C(C)/N=C/C(=C\C)N1CCNC(C)C1=O
InChIInChI=1S/C12H19N3O/c1-5-11(8-14-9(2)3)15-7-6-13-10(4)12(15)16/h5,8,10,13H,2,6-7H2,1,3-4H3/b11-5+,14-8+
InChIKeyBAPIGNFIYDISJN-XMGZOKRTSA-N
MW221.30 g/mol
LogP1.31
Rot. Bonds3

About 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one

3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one (PubChem CID 134406472) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
PubChem CID134406472
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
SMILESC=C(C)/N=C/C(=C\C)N1CCNC(C)C1=O
InChIInChI=1S/C12H19N3O/c1-5-11(8-14-9(2)3)15-7-6-13-10(4)12(15)16/h5,8,10,13H,2,6-7H2,1,3-4H3/b11-5+,14-8+
InChIKeyBAPIGNFIYDISJN-XMGZOKRTSA-N
XLogP1.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
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 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one?
The IUPAC name of 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one (CID 134406472) is 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one.
What is the SMILES notation for 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one?
The canonical SMILES for 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one is C=C(C)/N=C/C(=C\C)N1CCNC(C)C1=O.
What is the InChIKey of 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one?
The InChIKey is BAPIGNFIYDISJN-XMGZOKRTSA-N. The full InChI is InChI=1S/C12H19N3O/c1-5-11(8-14-9(2)3)15-7-6-13-10(4)12(15)16/h5,8,10,13H,2,6-7H2,1,3-4H3/b11-5+,14-8+.
What are the key properties of 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one?
3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one is sourced from PubChem (CID 134406472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).