ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate

C13H17NO4 — CID 115141822

IUPACethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(OCC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-4-17-11-7-6-10(8-9(11)3)14-12(15)13(16)18-5-2/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyXMFPPDKBBAJBJM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate

ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate (PubChem CID 115141822) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
PubChem CID115141822
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(OCC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-4-17-11-7-6-10(8-9(11)3)14-12(15)13(16)18-5-2/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyXMFPPDKBBAJBJM-UHFFFAOYSA-N
XLogP1.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
1-(4-ethoxy-3-methylphenyl)-3-propan-2-ylurea
CID 47417327
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
3-amino-4-(4-ethoxy-3-methylanilino)-4-oxobutanoic acid
CID 115181227
ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
CID 123450655
(E)-N-(4-ethoxy-3-methylphenyl)-4,4-dimethylpent-2-enamide
CID 86950140
2-cyano-N-(4-ethoxy-3-methylphenyl)-2-methylpropanamide
CID 47416651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate (CID 115141822) is ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(OCC)c(C)c1.
What is the InChIKey of ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate?
The InChIKey is XMFPPDKBBAJBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-17-11-7-6-10(8-9(11)3)14-12(15)13(16)18-5-2/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate?
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate has a molecular weight of 251.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate is sourced from PubChem (CID 115141822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).