1-hydroxy-5-(2-methylpropyloxycarbonylamino)-N-(3-dodecyloxypropyl)-2-naphthoamide (CHEM044815)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:35:45 UTC
Update Date2026-03-26 22:43:29 UTC
Accession NumberCHEM044815
Identification
Common Name1-hydroxy-5-(2-methylpropyloxycarbonylamino)-N-(3-dodecyloxypropyl)-2-naphthoamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[3-(Dodecyloxy)propyl]-1-hydroxy-5-{[hydroxy(2-methylpropoxy)methylidene]amino}naphthalene-2-carboximidateGenerator
Chemical FormulaC31H48N2O5
Average Molecular Mass528.734 g/mol
Monoisotopic Mass528.356 g/mol
CAS Registry NumberNot Available
IUPAC NameN-[3-(dodecyloxy)propyl]-1-hydroxy-5-{[hydroxy(2-methylpropoxy)methylidene]amino}naphthalene-2-carboximidic acid
Traditional NameN-[3-(dodecyloxy)propyl]-1-hydroxy-5-{[hydroxy(2-methylpropoxy)methylidene]amino}naphthalene-2-carboximidic acid
SMILESCCCCCCCCCCCCOCCCN=C(O)C1=C(O)C2=C(C=C1)C(=CC=C2)N=C(O)OCC(C)C
InChI IdentifierInChI=1S/C31H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-21-37-22-15-20-32-30(35)27-19-18-25-26(29(27)34)16-14-17-28(25)33-31(36)38-23-24(2)3/h14,16-19,24,34H,4-13,15,20-23H2,1-3H3,(H,32,35)(H,33,36)
InChI KeyRSJZGHMWWMJFSW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxamides
Alternative Parents
Substituents
  • 2-naphthalenecarboxamide
  • 1-naphthol
  • Salicylic acid or derivatives
  • 1-hydroxy-4-unsubstituted benzenoid
  • Vinylogous acid
  • Carbamic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP7.05ALOGPS
logP8.78ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)4.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.87 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity156.83 m³·mol⁻¹ChemAxon
Polarizability65.82 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9251570000-c07b899d2ab26b638470Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar3-9551300000-4a4c1dec6c6efbe088aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9740000000-7a72f152bb663c346fe8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2200920000-833631e965caf9d466fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fbi-4560910000-706cc639743eb0c6651dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007d-5940100000-b2848b8063ec9e7dd5b3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11763158
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available