ContaminantDB: 2-(acetylamino)-N-benzyl-3-methoxypropanamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:29 UTC

Update Date

2016-11-09 01:23:11 UTC

Accession Number

CHEM044680

Identification

Common Name

2-(acetylamino)-N-benzyl-3-methoxypropanamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Benzyl-2-[(1-hydroxyethylidene)amino]-3-methoxypropanimidate	Generator
N-Benzyl-2-acetamido-3-methoxypropionamide	MeSH
N-Benzyl-acmeoprnh2	MeSH
Lacosamide	MeSH
Vimpat	MeSH

Chemical Formula

C₁₃H₁₈N₂O₃

Average Molecular Mass

250.298 g/mol

Monoisotopic Mass

250.132 g/mol

CAS Registry Number

175481-26-2

IUPAC Name

N-benzyl-2-[(1-hydroxyethylidene)amino]-3-methoxypropanimidic acid

Traditional Name

N-benzyl-2-[(1-hydroxyethylidene)amino]-3-methoxypropanimidic acid

SMILES

COCC(N=C(C)O)C(O)=NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)

InChI Key

VPPJLAIAVCUEMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Monocyclic benzene moiety
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Dialkyl ether
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.23 g/L	ALOGPS
logP	1.4	ALOGPS
logP	0.48	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	4.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.61 m³·mol⁻¹	ChemAxon
Polarizability	27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9520000000-0236025c878fe2ca63f3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-006x-9300000000-3a7f5509748932b09d59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-05mo-5900000000-d9631217d69a31dc2ca4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-006x-9000000000-336d9db90e7b34220364	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4l-1900000000-2a5b86e39b573b906771	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-006x-9000000000-bece44af5a7f0b79630b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-006x-9000000000-cec510edb99168e1f1d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014j-0290000000-f6882a16427d262d6710	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0ar1-0890000000-8ce3da6a6c7e215c14d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-055b-3920000000-b0e6ff27c0b23df550d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a6s-1950000000-3c5539c8a49724c8b66d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a59-8900000000-5d1504898e5e6309e7e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0a4i-9400000000-4f522b43843f4111ff8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3890000000-2796291872ed60187c8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-c862c76bdc3034cde756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-37a082134aeebd986448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0290000000-c9ab70dde08cfa189165	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5890000000-5bbe89a5712cf2074fdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9500000000-e43bfaa7863c9d74dfb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0k96-6980000000-177ae04d49e82099173d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-5b1e1d385ffacec69588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-1a50a6634806c82ca7af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-7690000000-0a1fba58deffb0dcfab7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pbl-8900000000-a94d1c8411186a50f4ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9600000000-315a1503dc048e9c84e3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0253940

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

10266281

ChEBI ID

Not Available

PubChem Compound ID

21634109

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-(acetylamino)-N-benzyl-3-methoxypropanamide (CHEM044680)

Structure for CHEM044680: 2-(acetylamino)-N-benzyl-3-methoxypropanamide