diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate

C15H20N2O4 — CID 20794345

IUPACdiethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C)nc1C)C(=O)OCC
InChIInChI=1S/C15H20N2O4/c1-5-20-14(18)12(15(19)21-6-2)9-16-13-8-7-10(3)17-11(13)4/h7-9,16H,5-6H2,1-4H3
InChIKeyHRSINWMVYAVGDT-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.12
Rot. Bonds6

About diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate (PubChem CID 20794345) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate
PubChem CID20794345
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namediethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C)nc1C)C(=O)OCC
InChIInChI=1S/C15H20N2O4/c1-5-20-14(18)12(15(19)21-6-2)9-16-13-8-7-10(3)17-11(13)4/h7-9,16H,5-6H2,1-4H3
InChIKeyHRSINWMVYAVGDT-UHFFFAOYSA-N
XLogP2.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate (CID 20794345) is diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(C)nc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is HRSINWMVYAVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-5-20-14(18)12(15(19)21-6-2)9-16-13-8-7-10(3)17-11(13)4/h7-9,16H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 292.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2,6-dimethyl-3-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 20794345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).