diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate

C21H24N2O4 — CID 3016151

IUPACdiethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(-c2cc(C)nc(C)c2)c1)C(=O)OCC
InChIInChI=1S/C21H24N2O4/c1-5-26-20(24)19(21(25)27-6-2)13-22-18-9-7-8-16(12-18)17-10-14(3)23-15(4)11-17/h7-13,22H,5-6H2,1-4H3
InChIKeyIECGKVGDOKQIHS-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.79
Rot. Bonds7

About diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate

diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate (PubChem CID 3016151) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate
PubChem CID3016151
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namediethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(-c2cc(C)nc(C)c2)c1)C(=O)OCC
InChIInChI=1S/C21H24N2O4/c1-5-26-20(24)19(21(25)27-6-2)13-22-18-9-7-8-16(12-18)17-10-14(3)23-15(4)11-17/h7-13,22H,5-6H2,1-4H3
InChIKeyIECGKVGDOKQIHS-UHFFFAOYSA-N
XLogP3.79
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.79
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-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate (CID 3016151) is diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(-c2cc(C)nc(C)c2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate?
The InChIKey is IECGKVGDOKQIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-5-26-20(24)19(21(25)27-6-2)13-22-18-9-7-8-16(12-18)17-10-14(3)23-15(4)11-17/h7-13,22H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate?
diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate has a molecular weight of 368.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(2,6-dimethyl-4-pyridinyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 3016151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).