ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate

C19H22N2O4 — CID 137420132

IUPACethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)NCc1ccc(OC)cc1)=C1\C=CC=CN1C
InChIInChI=1S/C19H22N2O4/c1-4-25-19(23)17(16-7-5-6-12-21(16)2)18(22)20-13-14-8-10-15(24-3)11-9-14/h5-12H,4,13H2,1-3H3,(H,20,22)/b17-16+
InChIKeyMYVZACHGZXNGNY-WUKNDPDISA-N
MW342.40 g/mol
LogP2.14
Rot. Bonds6

About ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate

ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate (PubChem CID 137420132) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate
PubChem CID137420132
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)NCc1ccc(OC)cc1)=C1\C=CC=CN1C
InChIInChI=1S/C19H22N2O4/c1-4-25-19(23)17(16-7-5-6-12-21(16)2)18(22)20-13-14-8-10-15(24-3)11-9-14/h5-12H,4,13H2,1-3H3,(H,20,22)/b17-16+
InChIKeyMYVZACHGZXNGNY-WUKNDPDISA-N
XLogP2.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
2-amino-N-[(4-methoxyphenyl)methyl]-2-sulfanylideneacetamide
CID 89181014
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 124927682
heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate
CID 6422497
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589
N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]oxamide
CID 21369943
2-(1,2-dimethylindol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 7087278
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate (CID 137420132) is ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate is CCOC(=O)/C(C(=O)NCc1ccc(OC)cc1)=C1\C=CC=CN1C.
What is the InChIKey of ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate?
The InChIKey is MYVZACHGZXNGNY-WUKNDPDISA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-25-19(23)17(16-7-5-6-12-21(16)2)18(22)20-13-14-8-10-15(24-3)11-9-14/h5-12H,4,13H2,1-3H3,(H,20,22)/b17-16+.
What are the key properties of ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate?
ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate has a molecular weight of 342.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-[(4-methoxyphenyl)methylamino]-2-(1-methyl-2-pyridinylidene)-3-oxopropanoate is sourced from PubChem (CID 137420132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).