ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate

C16H16N2O3 — CID 135020038

IUPACethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
SMILESCCOC(=O)CC(=O)N(c1ccccc1)c1ccccn1
InChIInChI=1S/C16H16N2O3/c1-2-21-16(20)12-15(19)18(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-11H,2,12H2,1H3
InChIKeyYFSOODNTRSQGKI-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.70
Rot. Bonds5

About ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate

ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate (PubChem CID 135020038) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
PubChem CID135020038
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
SMILESCCOC(=O)CC(=O)N(c1ccccc1)c1ccccn1
InChIInChI=1S/C16H16N2O3/c1-2-21-16(20)12-15(19)18(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-11H,2,12H2,1H3
InChIKeyYFSOODNTRSQGKI-UHFFFAOYSA-N
XLogP2.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-phenyl-N-pyridin-2-ylcarbamate
CID 2783435
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ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
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(E)-3-(4-methylphenyl)-N-phenyl-N-pyridin-2-ylprop-2-enamide
CID 53234949
3-ethoxy-1,1-diphenylurea
CID 162373128
ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate
CID 21464404
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 3-[dimethyl(phenyl)silyl]but-3-enoate
CID 134967582
ethyl (Z)-4-methyl-3-oxo-5-pyridin-2-ylpent-4-enoate
CID 70608228

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate (CID 135020038) is ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate is CCOC(=O)CC(=O)N(c1ccccc1)c1ccccn1.
What is the InChIKey of ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate?
The InChIKey is YFSOODNTRSQGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-21-16(20)12-15(19)18(13-8-4-3-5-9-13)14-10-6-7-11-17-14/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate?
ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate has a molecular weight of 284.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate is sourced from PubChem (CID 135020038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).