diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate

C13H19N3O4 — CID 11266009

IUPACdiethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cn(CC)cn1)C(=O)OCC
InChIInChI=1S/C13H19N3O4/c1-4-16-8-11(15-9-16)14-7-10(12(17)19-5-2)13(18)20-6-3/h7-9,14H,4-6H2,1-3H3
InChIKeyNILNPLLBIXQWMC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.33
Rot. Bonds7

About diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate (PubChem CID 11266009) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate
PubChem CID11266009
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namediethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cn(CC)cn1)C(=O)OCC
InChIInChI=1S/C13H19N3O4/c1-4-16-8-11(15-9-16)14-7-10(12(17)19-5-2)13(18)20-6-3/h7-9,14H,4-6H2,1-3H3
InChIKeyNILNPLLBIXQWMC-UHFFFAOYSA-N
XLogP1.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate (CID 11266009) is diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cn(CC)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate?
The InChIKey is NILNPLLBIXQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-16-8-11(15-9-16)14-7-10(12(17)19-5-2)13(18)20-6-3/h7-9,14H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1-ethylimidazol-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 11266009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).