3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid

C12H15NO4 — CID 115163301

IUPAC3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
SMILESCCOc1ccc(N(C)C(=O)CC(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-3-17-10-6-4-9(5-7-10)13(2)11(14)8-12(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyWFCBHKNZGFUQJB-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.52
Rot. Bonds5

About 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid

3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid (PubChem CID 115163301) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
PubChem CID115163301
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
SMILESCCOc1ccc(N(C)C(=O)CC(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-3-17-10-6-4-9(5-7-10)13(2)11(14)8-12(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)
InChIKeyWFCBHKNZGFUQJB-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-N-methyl-2-(methylamino)acetamide
CID 96672511
(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177127
N-(4-ethoxyphenyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165646
N-(4-ethoxyphenyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025490
2-(N-acetyl-4-ethoxyanilino)-N-methyl-N-phenylacetamide
CID 113173931
O-methyl N-(4-ethoxyphenyl)-N-methylcarbamothioate
CID 19832441
2-bromo-N-(4-ethoxyphenyl)-N-methylpropanamide
CID 11460343
methyl 3-[4-(methoxymethoxy)-N-methylanilino]-3-oxopropanoate
CID 135365380
methyl 2-(4-ethoxy-N-methylanilino)acetate
CID 115232761
3-[N-[3-(dimethylamino)propyl]-4-ethoxyanilino]propanoic acid
CID 82319961
N-methyl-2-(methylamino)-N-(4-propoxyphenyl)acetamide
CID 98784031
4-ethoxy-N,N-dimethylaniline
CID 3624890

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid (CID 115163301) is 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid is CCOc1ccc(N(C)C(=O)CC(=O)O)cc1.
What is the InChIKey of 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid?
The InChIKey is WFCBHKNZGFUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-17-10-6-4-9(5-7-10)13(2)11(14)8-12(15)16/h4-7H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid?
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115163301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).