diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate

C16H21NO4 — CID 2728229

IUPACdiethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)ccc1C)C(=O)OCC
InChIInChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-11(3)7-8-12(14)4/h7-10,17H,5-6H2,1-4H3
InChIKeySAXNLAREMLRWHN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.73
Rot. Bonds6

About diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate

diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate (PubChem CID 2728229) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate
PubChem CID2728229
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namediethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)ccc1C)C(=O)OCC
InChIInChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-11(3)7-8-12(14)4/h7-10,17H,5-6H2,1-4H3
InChIKeySAXNLAREMLRWHN-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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Related Compounds

2-Phenylaminomethylene-malonic acid diethyl ester
CID 264327
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
Diethyl 2-(2-toluidinomethylene)malonate
CID 4221076
Ethyl 2-cyano-3-(5-fluoro-2-methylanilino)acrylate
CID 2728519
1,3-Diethyl 2-[[(4-cyanophenyl)amino]methylene]propanedioate
CID 1989756
5J-040
CID 2806377
1,3-Diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate
CID 3833828
Diethyl 2-((1-naphthylamino)methylene)malonate
CID 622585
1,3-Diethyl 2-[[(2,3,4-trifluorophenyl)amino]methylene]propanedioate
CID 2298790
5-{[(2-Fluoro-5-methylphenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 757269
diethyl 2-{[(1-acetyl-2,3-dihydro-1H-indol-5-yl)amino]methylidene}malonate
CID 2727572
1,3-Diethyl 2-{[(2,3-dimethylphenyl)amino]methylidene}propanedioate
CID 2267597

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate (CID 2728229) is diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)ccc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate?
The InChIKey is SAXNLAREMLRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-11(3)7-8-12(14)4/h7-10,17H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate?
diethyl 2-[(2,5-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-[(2,5-dimethylanilino)methylidene]propanedioate is sourced from PubChem (CID 2728229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).