ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate

C19H20N2O3 — CID 54436155

IUPACethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate
SMILESCCOC(=O)C(/C=N/c1cccc(-c2ccnc(C)c2)c1)C(C)=O
InChIInChI=1S/C19H20N2O3/c1-4-24-19(23)18(14(3)22)12-21-17-7-5-6-15(11-17)16-8-9-20-13(2)10-16/h5-12,18H,4H2,1-3H3/b21-12+
InChIKeyWKVYJSHWUSDSMD-CIAFOILYSA-N
MW324.38 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate

ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate (PubChem CID 54436155) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate
PubChem CID54436155
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate
SMILESCCOC(=O)C(/C=N/c1cccc(-c2ccnc(C)c2)c1)C(C)=O
InChIInChI=1S/C19H20N2O3/c1-4-24-19(23)18(14(3)22)12-21-17-7-5-6-15(11-17)16-8-9-20-13(2)10-16/h5-12,18H,4H2,1-3H3/b21-12+
InChIKeyWKVYJSHWUSDSMD-CIAFOILYSA-N
XLogP3.53
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate (CID 54436155) is ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate is CCOC(=O)C(/C=N/c1cccc(-c2ccnc(C)c2)c1)C(C)=O.
What is the InChIKey of ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate?
The InChIKey is WKVYJSHWUSDSMD-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-4-24-19(23)18(14(3)22)12-21-17-7-5-6-15(11-17)16-8-9-20-13(2)10-16/h5-12,18H,4H2,1-3H3/b21-12+.
What are the key properties of ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate?
ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate has a molecular weight of 324.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-methyl-4-pyridinyl)phenyl]iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 54436155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).