diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate

C14H18N2O4 — CID 2267686

IUPACdiethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncccc1C)C(=O)OCC
InChIInChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-16-12-10(3)7-6-8-15-12/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyMJNGQOQDYCQJQJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.81
Rot. Bonds6

About diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate (PubChem CID 2267686) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate
PubChem CID2267686
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namediethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncccc1C)C(=O)OCC
InChIInChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-16-12-10(3)7-6-8-15-12/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyMJNGQOQDYCQJQJ-UHFFFAOYSA-N
XLogP1.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.81
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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Related Compounds

Diethyl [[(6-methyl-2-pyridyl)amino]methylene]malonate
CID 83264
2,2-Dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
CID 2819737
Diethyl 2-(((5-chloropyridin-2-yl)amino)methylene)malonate
CID 2012668
Diethyl 2-{[(6-amino-2-pyridinyl)amino]methylene}malonate
CID 296041
Diethyl (2-pyridylaminomethylene)malonate
CID 293092
Diethyl 2-{[(5-iodo-2-pyridinyl)amino]methylene}malonate
CID 4313692
2-ethoxyethyl (E)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-3-methylsulfanylprop-2-enoate
CID 24770206
2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate
CID 24770264
Diethyl {[(4-methylpyridin-2-yl)amino]methylidene}propanedioate
CID 293095
Carbamic acid, (3-methyl-2-pyridinyl)-, ethyl ester
CID 218943
Diethyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764721
Dimethyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764722

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate (CID 2267686) is diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ncccc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is MJNGQOQDYCQJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-16-12-10(3)7-6-8-15-12/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 278.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3-methyl-2-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 2267686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).