2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-3-hydroxy- (CED0180221)

Record Information

Version

1.0

Creation Date

2016-05-19 04:52:47 UTC

Update Date

2026-08-20 02:21:00 UTC

Accession Number

CHEM015509

Identification

Common Name

2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-3-hydroxy-

Class

Small Molecule

Description

2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-3-hydroxy- belongs to the naphthalenecarboxylic acids and derivatives, a subclass of naphthalenes within the organic compounds. This benzenoid compound has the chemical formula C19H17NO3 and an average molecular weight of 307.35 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇NO₃

Average Molecular Mass

307.349 g/mol

Monoisotopic Mass

307.121 g/mol

CAS Registry Number

92-74-0

IUPAC Name

N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboximidic acid

Traditional Name

N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboximidic acid

SMILES

CCOC1=CC=CC=C1N=C(O)C1=CC2=CC=CC=C2C=C1O

InChI Identifier

InChI=1S/C19H17NO3/c1-2-23-18-10-6-5-9-16(18)20-19(22)15-11-13-7-3-4-8-14(13)12-17(15)21/h3-12,21H,2H2,1H3,(H,20,22)

InChI Key

NXIGDUAONGBUKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalene-2-carboxanilides

Alternative Parents

Substituents

Naphthalene-2-carboxanilide
Aromatic anilide
2-naphthol
Salicylic acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0066 g/L	ALOGPS
logP	4.13	ALOGPS
logP	5.33	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	-0.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.99 m³·mol⁻¹	ChemAxon
Polarizability	33.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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	splash10-0a4i-0219000000-851d74704b59962cfbd7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0912000000-43a99626f28b5dd3aaf5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abi-1910000000-45d6336010e7c74d7206	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0019000000-cfa5214774346bb02435	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-0965000000-85df1f60c96b2c3b89d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-2910000000-01cc00008c286ced4671	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1566.0	Log mg/kg	[880:2800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
739	Inks	Paper, pulp & fiber products	Not Available
740	Paper	Paper, pulp & fiber products	Not Available
741	Pigment Pastes	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

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	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	109.923
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM10	P87108	Saccharomyces cerevisiae S288c	Predicted (SEA)	34.9543
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	279.167
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	82.3645
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	442.417
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	1032.9
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	66.0161
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	703.757
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	642.1
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	994.991
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	1231.89
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	451.292
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	3324.47
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	2781.4
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	534.513
Click to view 3D structure	Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2	Q9UL51	Humans	Predicted (SEA)	25.6124
Click to view 3D structure	Nuclear receptor coactivator 3	Q9Y6Q9	Humans	Predicted (SEA)	50.8355
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	1569.05
Click to view 3D structure	Potassium channel subfamily K member 3	O14649	Humans	Predicted (SEA)	181.467
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	150.249
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	846.065
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	497.223
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	538.872
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	217.978
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	528.129