1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione

C12H19N3O3 — CID 139972922

IUPAC1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione
SMILESC=C(C)C(=O)C(CN1CCN(C)C(=O)C1=O)NC
InChIInChI=1S/C12H19N3O3/c1-8(2)10(16)9(13-3)7-15-6-5-14(4)11(17)12(15)18/h9,13H,1,5-7H2,2-4H3
InChIKeyAGMDCQBIHJLNKJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.98
Rot. Bonds5

About 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione

1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione (PubChem CID 139972922) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione
PubChem CID139972922
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione
SMILESC=C(C)C(=O)C(CN1CCN(C)C(=O)C1=O)NC
InChIInChI=1S/C12H19N3O3/c1-8(2)10(16)9(13-3)7-15-6-5-14(4)11(17)12(15)18/h9,13H,1,5-7H2,2-4H3
InChIKeyAGMDCQBIHJLNKJ-UHFFFAOYSA-N
XLogP-0.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione?
The IUPAC name of 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione (CID 139972922) is 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione is C=C(C)C(=O)C(CN1CCN(C)C(=O)C1=O)NC.
What is the InChIKey of 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione?
The InChIKey is AGMDCQBIHJLNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)10(16)9(13-3)7-15-6-5-14(4)11(17)12(15)18/h9,13H,1,5-7H2,2-4H3.
What are the key properties of 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione?
1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione has a molecular weight of 253.30 g/mol, XLogP of -0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]piperazine-2,3-dione is sourced from PubChem (CID 139972922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).