ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate

C16H21NO6 — CID 46398234

IUPACethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(CC(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO6/c1-4-22-15(19)10-14(18)17(11-16(20)23-5-2)12-6-8-13(21-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyHEHFQODKPLKCKA-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.54
Rot. Bonds8

About ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate

ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate (PubChem CID 46398234) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
PubChem CID46398234
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nameethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(CC(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO6/c1-4-22-15(19)10-14(18)17(11-16(20)23-5-2)12-6-8-13(21-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyHEHFQODKPLKCKA-UHFFFAOYSA-N
XLogP1.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-methoxy-N-(pyridine-3-carbonyl)anilino]acetate
CID 20871823
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306615
2-(N-butanoyl-4-methoxyanilino)acetic acid
CID 28765925
ethyl 2-(N-acetyl-4-aminoanilino)acetate
CID 18005693
ethyl 2-[3,5-dichloro-N-ethoxycarbonyl-4-(4-methoxyphenoxy)anilino]acetate
CID 68556648
ethyl 3-(N-cyclopropyl-4-methoxyanilino)-3-sulfanylidenepropanoate
CID 10589826
methyl 2-(N-amino-4-methoxyanilino)acetate
CID 54130144
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
CID 142435917
2-chloro-N-ethyl-N-(4-methoxyphenyl)acetamide
CID 53416981
ethyl 2-(4-methoxyphenyl)selanylacetate
CID 10635957
ethyl 3-[4-fluoro-N-[2-(4-methylphenyl)prop-2-enyl]anilino]-3-oxopropanoate
CID 118946141
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate (CID 46398234) is ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate is CCOC(=O)CC(=O)N(CC(=O)OCC)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate?
The InChIKey is HEHFQODKPLKCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-22-15(19)10-14(18)17(11-16(20)23-5-2)12-6-8-13(21-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate?
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate has a molecular weight of 323.35 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate is sourced from PubChem (CID 46398234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).