diethyl 2-[(2-methylanilino)methylidene]propanedioate

C15H19NO4 — CID 4221076

IUPACdiethyl 2-[(2-methylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1C)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)12(15(18)20-5-2)10-16-13-9-7-6-8-11(13)3/h6-10,16H,4-5H2,1-3H3
InChIKeyZRZMZJLFPGQKKY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds6

About diethyl 2-[(2-methylanilino)methylidene]propanedioate

diethyl 2-[(2-methylanilino)methylidene]propanedioate (PubChem CID 4221076) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is diethyl 2-[(2-methylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methylanilino)methylidene]propanedioate
PubChem CID4221076
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namediethyl 2-[(2-methylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1C)C(=O)OCC
InChIInChI=1S/C15H19NO4/c1-4-19-14(17)12(15(18)20-5-2)10-16-13-9-7-6-8-11(13)3/h6-10,16H,4-5H2,1-3H3
InChIKeyZRZMZJLFPGQKKY-UHFFFAOYSA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.42
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'}

Analyze diethyl 2-[(2-methylanilino)methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2-methylanilino)methylidene]propanedioate (CID 4221076) is diethyl 2-[(2-methylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccccc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylanilino)methylidene]propanedioate?
The InChIKey is ZRZMZJLFPGQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-19-14(17)12(15(18)20-5-2)10-16-13-9-7-6-8-11(13)3/h6-10,16H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(2-methylanilino)methylidene]propanedioate?
diethyl 2-[(2-methylanilino)methylidene]propanedioate has a molecular weight of 277.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylanilino)methylidene]propanedioate is sourced from PubChem (CID 4221076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).