diethyl 2-[amino(phenyl)methylidene]propanedioate

C14H17NO4 — CID 11010805

IUPACdiethyl 2-[amino(phenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9H,3-4,15H2,1-2H3
InChIKeyVMYREASMFNIMEB-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.48
Rot. Bonds5

About diethyl 2-[amino(phenyl)methylidene]propanedioate

diethyl 2-[amino(phenyl)methylidene]propanedioate (PubChem CID 11010805) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is diethyl 2-[amino(phenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[amino(phenyl)methylidene]propanedioate
PubChem CID11010805
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namediethyl 2-[amino(phenyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(N)c1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9H,3-4,15H2,1-2H3
InChIKeyVMYREASMFNIMEB-UHFFFAOYSA-N
XLogP1.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[amino(phenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[amino(phenyl)methylidene]propanedioate (CID 11010805) is diethyl 2-[amino(phenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[amino(phenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[amino(phenyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(N)c1ccccc1.
What is the InChIKey of diethyl 2-[amino(phenyl)methylidene]propanedioate?
The InChIKey is VMYREASMFNIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-[amino(phenyl)methylidene]propanedioate?
diethyl 2-[amino(phenyl)methylidene]propanedioate has a molecular weight of 263.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[amino(phenyl)methylidene]propanedioate is sourced from PubChem (CID 11010805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).