diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate

C18H19N3O5 — CID 2800186

IUPACdiethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Oc2cccnc2)nc1)C(=O)OCC
InChIInChI=1S/C18H19N3O5/c1-3-24-17(22)15(18(23)25-4-2)12-20-13-7-8-16(21-10-13)26-14-6-5-9-19-11-14/h5-12,20H,3-4H2,1-2H3
InChIKeyKONCJEVNYOIVBP-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.69
Rot. Bonds8

About diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate (PubChem CID 2800186) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate
PubChem CID2800186
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namediethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Oc2cccnc2)nc1)C(=O)OCC
InChIInChI=1S/C18H19N3O5/c1-3-24-17(22)15(18(23)25-4-2)12-20-13-7-8-16(21-10-13)26-14-6-5-9-19-11-14/h5-12,20H,3-4H2,1-2H3
InChIKeyKONCJEVNYOIVBP-UHFFFAOYSA-N
XLogP2.69
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Pyridine, 5-amino-2,3'-oxydi-
CID 2800156
Diethyl 2-(((6-methoxypyridin-3-yl)amino)methylene)malonate
CID 619151
(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propanoic acid
CID 23646969
Diethyl 2-[({6-[(5-chloro-3-pyridyl)oxy]-3-pyridyl}amino)methylidene]malonate
CID 2800541
6-((2-Methylpyridin-3-yl)oxy)pyridin-3-amine
CID 10821946
2-(Pyridin-3-yloxy)pyridin-3-amine
CID 22612412
2-[[(6-Pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedinitrile
CID 2800187
ethyl (E)-3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate
CID 2800539
Ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate
CID 3839548
Diethyl [[[2-(2,2,2-trifluoroethoxy)pyrid-5-yl]amino]methylidene]malonate
CID 618387
Tert-butyl 11-(5-fluoro-3-pyridinyl)-12-oxo-8-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carboxylate
CID 129114751
N-[5-[5-(trifluoromethyl)pyridin-2-yl]oxypyridin-3-yl]prop-2-enamide
CID 135373759

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate (CID 2800186) is diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Oc2cccnc2)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is KONCJEVNYOIVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-24-17(22)15(18(23)25-4-2)12-20-13-7-8-16(21-10-13)26-14-6-5-9-19-11-14/h5-12,20H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 357.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-pyridin-3-yloxy-3-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 2800186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).