(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide

C8H13N3O2 — CID 178028293

IUPAC(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide
SMILESCC/N=C(/C=C\N)C(=O)NCC=O
InChIInChI=1S/C8H13N3O2/c1-2-10-7(3-4-9)8(13)11-5-6-12/h3-4,6H,2,5,9H2,1H3,(H,11,13)/b4-3-,10-7-
InChIKeyJABCEBIDTBKOES-ZJSQCTGTSA-N
MW183.21 g/mol
LogP-0.77
Rot. Bonds5

About (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide

(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide (PubChem CID 178028293) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide.

Molecular Properties

Compound Name(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide
PubChem CID178028293
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide
SMILESCC/N=C(/C=C\N)C(=O)NCC=O
InChIInChI=1S/C8H13N3O2/c1-2-10-7(3-4-9)8(13)11-5-6-12/h3-4,6H,2,5,9H2,1H3,(H,11,13)/b4-3-,10-7-
InChIKeyJABCEBIDTBKOES-ZJSQCTGTSA-N
XLogP-0.77
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide?
The IUPAC name of (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide (CID 178028293) is (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide.
What is the SMILES notation for (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide?
The canonical SMILES for (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide is CC/N=C(/C=C\N)C(=O)NCC=O.
What is the InChIKey of (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide?
The InChIKey is JABCEBIDTBKOES-ZJSQCTGTSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-10-7(3-4-9)8(13)11-5-6-12/h3-4,6H,2,5,9H2,1H3,(H,11,13)/b4-3-,10-7-.
What are the key properties of (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide?
(Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide has a molecular weight of 183.21 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-ethylimino-N-(2-oxoethyl)but-3-enamide is sourced from PubChem (CID 178028293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).