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

C14H18N2O4 — CID 13394075

IUPACdiethyl 2-[(3-aminoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(N)c1)C(=O)OCC
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4,15H2,1-2H3
InChIKeyFVKLFLFDTAEQRX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.69
Rot. Bonds6

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

diethyl 2-[(3-aminoanilino)methylidene]propanedioate (PubChem CID 13394075) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is diethyl 2-[(3-aminoanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-aminoanilino)methylidene]propanedioate
PubChem CID13394075
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namediethyl 2-[(3-aminoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(N)c1)C(=O)OCC
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4,15H2,1-2H3
InChIKeyFVKLFLFDTAEQRX-UHFFFAOYSA-N
XLogP1.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
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
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-aminoanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-aminoanilino)methylidene]propanedioate (CID 13394075) is diethyl 2-[(3-aminoanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-aminoanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-aminoanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(N)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-aminoanilino)methylidene]propanedioate?
The InChIKey is FVKLFLFDTAEQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-[(3-aminoanilino)methylidene]propanedioate?
diethyl 2-[(3-aminoanilino)methylidene]propanedioate has a molecular weight of 278.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-aminoanilino)methylidene]propanedioate is sourced from PubChem (CID 13394075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).