diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate

C16H21NO4 — CID 2267597

IUPACdiethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(C)c1C)C(=O)OCC
InChIInChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-7-8-11(3)12(14)4/h7-10,17H,5-6H2,1-4H3
InChIKeyHTOMSZOUPFOAKU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.73
Rot. Bonds6

About diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate

diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate (PubChem CID 2267597) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate
PubChem CID2267597
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namediethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(C)c1C)C(=O)OCC
InChIInChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-7-8-11(3)12(14)4/h7-10,17H,5-6H2,1-4H3
InChIKeyHTOMSZOUPFOAKU-UHFFFAOYSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.73
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-[(2,3-dimethylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate (CID 2267597) is diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(C)c1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate?
The InChIKey is HTOMSZOUPFOAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-7-8-11(3)12(14)4/h7-10,17H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate?
diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate has a molecular weight of 291.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,3-dimethylanilino)methylidene]propanedioate is sourced from PubChem (CID 2267597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).