ethyl 2-(4-acetyl-3-aminoanilino)acetate

C12H16N2O3 — CID 104528454

IUPACethyl 2-(4-acetyl-3-aminoanilino)acetate
SMILESCCOC(=O)CNc1ccc(C(C)=O)c(N)c1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)7-14-9-4-5-10(8(2)15)11(13)6-9/h4-6,14H,3,7,13H2,1-2H3
InChIKeyHKUHPLRFJFIVLS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds5

About ethyl 2-(4-acetyl-3-aminoanilino)acetate

ethyl 2-(4-acetyl-3-aminoanilino)acetate (PubChem CID 104528454) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(4-acetyl-3-aminoanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-acetyl-3-aminoanilino)acetate
PubChem CID104528454
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 2-(4-acetyl-3-aminoanilino)acetate
SMILESCCOC(=O)CNc1ccc(C(C)=O)c(N)c1
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)7-14-9-4-5-10(8(2)15)11(13)6-9/h4-6,14H,3,7,13H2,1-2H3
InChIKeyHKUHPLRFJFIVLS-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
1-[2-amino-4-(cyclohexylmethylamino)phenyl]ethanone
CID 104528374
ethyl 2-(4-hydroxyanilino)acetate;hydrochloride
CID 68734163
ethyl 4-acetamido-2-aminobenzoate
CID 19006952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyl-3-aminoanilino)acetate?
The IUPAC name of ethyl 2-(4-acetyl-3-aminoanilino)acetate (CID 104528454) is ethyl 2-(4-acetyl-3-aminoanilino)acetate.
What is the SMILES notation for ethyl 2-(4-acetyl-3-aminoanilino)acetate?
The canonical SMILES for ethyl 2-(4-acetyl-3-aminoanilino)acetate is CCOC(=O)CNc1ccc(C(C)=O)c(N)c1.
What is the InChIKey of ethyl 2-(4-acetyl-3-aminoanilino)acetate?
The InChIKey is HKUHPLRFJFIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(16)7-14-9-4-5-10(8(2)15)11(13)6-9/h4-6,14H,3,7,13H2,1-2H3.
What are the key properties of ethyl 2-(4-acetyl-3-aminoanilino)acetate?
ethyl 2-(4-acetyl-3-aminoanilino)acetate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyl-3-aminoanilino)acetate is sourced from PubChem (CID 104528454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).