ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate

C13H17NO5 — CID 12866654

IUPACethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO5/c1-4-19-13(16)8-12(15)14-10-7-9(17-2)5-6-11(10)18-3/h5-7H,4,8H2,1-3H3,(H,14,15)
InChIKeyWUPWRFCWJKEIIP-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.60
Rot. Bonds6

About ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate

ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate (PubChem CID 12866654) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
PubChem CID12866654
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO5/c1-4-19-13(16)8-12(15)14-10-7-9(17-2)5-6-11(10)18-3/h5-7H,4,8H2,1-3H3,(H,14,15)
InChIKeyWUPWRFCWJKEIIP-UHFFFAOYSA-N
XLogP1.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
(3E)-3-amino-N-(2,5-dimethoxyphenyl)-3-hydroxyiminopropanamide
CID 42588010
N'-(2,5-dimethoxyphenyl)-N-propylpropanediamide
CID 108940714
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
2-(diethylamino)-N-(2,5-dimethoxyphenyl)acetamide
CID 11666162
N'-butan-2-yl-N-(2,5-dimethoxyphenyl)propanediamide
CID 108941866
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate (CID 12866654) is ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate?
The InChIKey is WUPWRFCWJKEIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-4-19-13(16)8-12(15)14-10-7-9(17-2)5-6-11(10)18-3/h5-7H,4,8H2,1-3H3,(H,14,15).
What are the key properties of ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate?
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate has a molecular weight of 267.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate is sourced from PubChem (CID 12866654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).