Methyl 4-acetamido-o-anisate (CED0108760)

Record Information

Version

1.0

Creation Date

2016-05-22 07:22:33 UTC

Update Date

2026-08-18 09:49:57 UTC

SynCED ID

CED0108760

Secondary Accession Numbers

CHEM020734

Identification

Common Name

Methyl 4-acetamido-o-anisate

Class

Small Molecule

Description

Methyl 4-acetamido-o-anisate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C11H13NO4 and an average molecular weight of 223.23 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[3-Methoxy-4-(methoxycarbonyl)phenyl]ethanimidate	Generator
Methyl 4-acetamido-2-methoxybenzoic acid	Generator

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Mass

223.228 g/mol

Monoisotopic Mass

223.084 g/mol

CAS Registry Number

4093-29-2

IUPAC Name

N-[3-methoxy-4-(methoxycarbonyl)phenyl]ethanimidic acid

Traditional Name

N-[3-methoxy-4-(methoxycarbonyl)phenyl]ethanimidic acid

SMILES

COC(=O)C1=C(OC)C=C(C=C1)N=C(C)O

InChI Identifier

InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)

InChI Key

OERVVBDWGVOBIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
Acetanilide
Benzoate ester
Anilide
N-acetylarylamine
Methoxyaniline
Anisole
Phenoxy compound
Benzoyl
Phenol ether
N-arylamide
Methoxybenzene
Alkyl aryl ether
Acetamide
Methyl ester
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.78	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	0.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.16 m³·mol⁻¹	ChemAxon
Polarizability	22.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0490000000-a9318bbf10e22120962f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ec-0970000000-76ce94729a3915658ad0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0umi-1900000000-ebf48e83a1f57f7920f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0390000000-762bcec23e8c0b1ba8ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-0940000000-8c491eeaf890408a0548	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0532-6900000000-6553a30a6ae4765b446c	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1454.0 Log mg/kg [820:2600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000661	Umbrellas?Umbrellas are commonly manufactured using synthetic materials such as polyester, nylon, and polyvinyl chloride (PVC), which can contribute to synthetic chemical contamination.	Textiles, leather & furnishings	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.35 Statistical Significance 0.0241 Supporting Reference Compounds 372 E-value 187.694
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.35 Statistical Significance 0.0215 Supporting Reference Compounds 332 E-value 167.687
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.35 Statistical Significance 0.0111 Supporting Reference Compounds 172 E-value 86.3348
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.35 Statistical Significance 0.0264 Supporting Reference Compounds 407 E-value 205.6
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.35 Statistical Significance 0.0326 Supporting Reference Compounds 472 E-value 253.555
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.35 Statistical Significance 0.0149 Supporting Reference Compounds 242 E-value 115.995
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.327 Statistical Significance 0.0204 Supporting Reference Compounds 343 E-value 158.812
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.309 Statistical Significance 0.119 Supporting Reference Compounds 967 E-value 926.25
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.313 Statistical Significance 0.016 Supporting Reference Compounds 182 E-value 124.247
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.289 Low confidence Statistical Significance 5.80e-04 Supporting Reference Compounds 1 E-value 4.51525
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.35 Statistical Significance 0.0154 Supporting Reference Compounds 151 E-value 119.966
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.35 Statistical Significance 0.0224 Supporting Reference Compounds 165 E-value 174.616
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.327 Statistical Significance 0.0551 Supporting Reference Compounds 315 E-value 428.716
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.308 Statistical Significance 0.1424 Supporting Reference Compounds 742 E-value 1108.81
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.3 Statistical Significance 0.0034 Supporting Reference Compounds 19 E-value 26.6244
Click to view 3D structure	Protein-tyrosine kinase 2-beta	Q14289	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.391 Statistical Significance 0.0986 Supporting Reference Compounds 414 E-value 767.36
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.3 Statistical Significance 0.0224 Supporting Reference Compounds 136 E-value 174.071
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.294 Low confidence Statistical Significance 0.0138 Supporting Reference Compounds 78 E-value 107.121
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.315 Statistical Significance 0.0289 Supporting Reference Compounds 114 E-value 224.751
Click to view 3D structure	Histone deacetylase 8	A5H660	Schistosoma mansoni	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.296 Low confidence Statistical Significance 0.0108 Supporting Reference Compounds 17 E-value 83.9215
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.308 Statistical Significance 0.2027 Supporting Reference Compounds 807 E-value 1578.0
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.286 Low confidence Statistical Significance 0.2749 Supporting Reference Compounds 1301 E-value 2140.23
Click to view 3D structure	Tegument protein VP16	P06492	Herpes simplex virus (type 1 / strain 17)	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.391 Statistical Significance 0.0081 Supporting Reference Compounds 75 E-value 63.2914
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 2	Q9HBH9	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.291 Low confidence Statistical Significance 0.1808 Supporting Reference Compounds 550 E-value 1407.2
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.291 Low confidence Statistical Significance 0.2184 Supporting Reference Compounds 727 E-value 1700.54