3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide

C12H21N3O2 — CID 82511161

IUPAC3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide
SMILESCC(C)=CC(=O)NC(C)C(=O)N1CCNCC1
InChIInChI=1S/C12H21N3O2/c1-9(2)8-11(16)14-10(3)12(17)15-6-4-13-5-7-15/h8,10,13H,4-7H2,1-3H3,(H,14,16)
InChIKeyDSIZDQDYUSNYQV-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.11
Rot. Bonds3

About 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide

3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide (PubChem CID 82511161) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide
PubChem CID82511161
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide
SMILESCC(C)=CC(=O)NC(C)C(=O)N1CCNCC1
InChIInChI=1S/C12H21N3O2/c1-9(2)8-11(16)14-10(3)12(17)15-6-4-13-5-7-15/h8,10,13H,4-7H2,1-3H3,(H,14,16)
InChIKeyDSIZDQDYUSNYQV-UHFFFAOYSA-N
XLogP-0.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide?
The IUPAC name of 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide (CID 82511161) is 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide is CC(C)=CC(=O)NC(C)C(=O)N1CCNCC1.
What is the InChIKey of 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide?
The InChIKey is DSIZDQDYUSNYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)8-11(16)14-10(3)12(17)15-6-4-13-5-7-15/h8,10,13H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide?
3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide has a molecular weight of 239.32 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-oxo-1-piperazin-1-ylpropan-2-yl)but-2-enamide is sourced from PubChem (CID 82511161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).