diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate

C16H20N2O5 — CID 2485674

IUPACdiethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(NC(C)=O)c1)C(=O)OCC
InChIInChI=1S/C16H20N2O5/c1-4-22-15(20)14(16(21)23-5-2)10-17-12-7-6-8-13(9-12)18-11(3)19/h6-10,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyFYKKLYBVKXLVII-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.07
Rot. Bonds7

About diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate

diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate (PubChem CID 2485674) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
PubChem CID2485674
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namediethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(NC(C)=O)c1)C(=O)OCC
InChIInChI=1S/C16H20N2O5/c1-4-22-15(20)14(16(21)23-5-2)10-17-12-7-6-8-13(9-12)18-11(3)19/h6-10,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyFYKKLYBVKXLVII-UHFFFAOYSA-N
XLogP2.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
CID 161434881
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
CID 11610943
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl 3-acetamidobenzoate
CID 700589
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
N-[3-[(E)-3-ethoxyprop-2-enoyl]phenyl]acetamide
CID 22892049

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate (CID 2485674) is diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(NC(C)=O)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate?
The InChIKey is FYKKLYBVKXLVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-22-15(20)14(16(21)23-5-2)10-17-12-7-6-8-13(9-12)18-11(3)19/h6-10,17H,4-5H2,1-3H3,(H,18,19).
What are the key properties of diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate?
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate has a molecular weight of 320.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate is sourced from PubChem (CID 2485674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).