methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate

C13H17NO4 — CID 115174171

IUPACmethyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-5-10(6-9(2)13(8)18-4)14-11(15)7-12(16)17-3/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyVECLKYFPJIWKHY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.81
Rot. Bonds4

About methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate

methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate (PubChem CID 115174171) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
PubChem CID115174171
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C)c(OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-5-10(6-9(2)13(8)18-4)14-11(15)7-12(16)17-3/h5-6H,7H2,1-4H3,(H,14,15)
InChIKeyVECLKYFPJIWKHY-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxy-3,5-dimethylanilino)-5-oxopentanoic acid
CID 115163818
methyl 2-(4-methoxy-3,5-dimethylanilino)acetate
CID 115232720
N-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanamide
CID 22905642
3-amino-N-(4-methoxy-3,5-dimethylphenyl)-2-methylpropanamide
CID 115153518
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
2-(hydroxymethyl)-N-(4-methoxy-3,5-dimethylphenyl)butanamide
CID 115186393
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69258335
N-(4-methoxy-3,5-dimethylphenyl)-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115182914
N'-(2,6-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)propanediamide
CID 108953821
2-(4-methoxy-3,5-dimethylanilino)acetaldehyde
CID 115222701
[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
CID 22905662

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate (CID 115174171) is methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1cc(C)c(OC)c(C)c1.
What is the InChIKey of methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate?
The InChIKey is VECLKYFPJIWKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-10(6-9(2)13(8)18-4)14-11(15)7-12(16)17-3/h5-6H,7H2,1-4H3,(H,14,15).
What are the key properties of methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate?
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate is sourced from PubChem (CID 115174171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).