(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide

C11H17N3O3 — CID 129276169

IUPAC(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H17N3O3/c1-8(2)12-9(15)4-3-5-14-6-10(16)13-11(17)7-14/h3-4,8H,5-7H2,1-2H3,(H,12,15)(H,13,16,17)/b4-3+
InChIKeyZPQIRVXGLBAHFS-ONEGZZNKSA-N
MW239.27 g/mol
LogP-0.97
Rot. Bonds4

About (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 129276169) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
PubChem CID129276169
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CC(=O)NC(=O)C1
InChIInChI=1S/C11H17N3O3/c1-8(2)12-9(15)4-3-5-14-6-10(16)13-11(17)7-14/h3-4,8H,5-7H2,1-2H3,(H,12,15)(H,13,16,17)/b4-3+
InChIKeyZPQIRVXGLBAHFS-ONEGZZNKSA-N
XLogP-0.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide (CID 129276169) is (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/CN1CC(=O)NC(=O)C1.
What is the InChIKey of (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is ZPQIRVXGLBAHFS-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)12-9(15)4-3-5-14-6-10(16)13-11(17)7-14/h3-4,8H,5-7H2,1-2H3,(H,12,15)(H,13,16,17)/b4-3+.
What are the key properties of (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 239.27 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dioxopiperazin-1-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 129276169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).