(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate

C11H19N3O4 — CID 28746252

IUPAC(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCNC(=O)NC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C11H19N3O4/c1-3-14(4-2)8-7-12-11(18)13-9(15)5-6-10(16)17/h5-6H,3-4,7-8H2,1-2H3,(H,16,17)(H2,12,13,15,18)/b6-5+
InChIKeySPVKDTGCPUECLF-AATRIKPKSA-N
MW257.29 g/mol
LogP-2.96
Rot. Bonds7

About (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate

(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate (PubChem CID 28746252) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate
PubChem CID28746252
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate
SMILESCC[NH+](CC)CCNC(=O)NC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C11H19N3O4/c1-3-14(4-2)8-7-12-11(18)13-9(15)5-6-10(16)17/h5-6H,3-4,7-8H2,1-2H3,(H,16,17)(H2,12,13,15,18)/b6-5+
InChIKeySPVKDTGCPUECLF-AATRIKPKSA-N
XLogP-2.96
TPSA102.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-2.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)
CID 139746589
(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate
CID 40621086
4-(methylamino)-4-oxobut-2-enoate
CID 6992861
(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium
CID 155723677
triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
(E)-but-2-enedioate
CID 5460307
2-(adamantane-1-carbonylamino)ethyl-diethylazanium
CID 4997383
4-(diethylazaniumyl)butanoate
CID 38988212
(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
CID 104762324
dialuminum;tris((Z)-but-2-enedioate);ethene
CID 175091184
but-2-enedioate;manganese(2+)
CID 57354505

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate (CID 28746252) is (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate is CC[NH+](CC)CCNC(=O)NC(=O)/C=C/C(=O)[O-].
What is the InChIKey of (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate?
The InChIKey is SPVKDTGCPUECLF-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-3-14(4-2)8-7-12-11(18)13-9(15)5-6-10(16)17/h5-6H,3-4,7-8H2,1-2H3,(H,16,17)(H2,12,13,15,18)/b6-5+.
What are the key properties of (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate?
(E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate has a molecular weight of 257.29 g/mol, XLogP of -2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(diethylazaniumyl)ethylcarbamoylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 28746252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).