9-octadecenamide, N-[2-[2-(8Z-8-heptadecenyl-4,5-dihydro- 1H-imidazol-1-yl]ethyl]-, (9Z-

General Information

Mainterm9-octadecenamide, N-[2-[2-(8Z-8-heptadecenyl-4,5-dihydro- 1H-imidazol-1-yl]ethyl]-, (9Z-
CAS Reg.No.(or other ID)63441-26-9
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID6437767
IUPAC Name(Z)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
InChIInChI=1S/C40H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3,(H,42,44)/b19-17-,20-18-
InChI KeyVASZKKUIFVKZER-CLFAGFIQSA-N
Canonical SMILESCCCCCCCCC=CCCCCCCCC1=NCCN1CCNC(=O)CCCCCCCC=CCCCCCCCC
Molecular FormulaC40H75N3O
Wikipedia1-(2-oleylamidoethyl)-2-noroleyl-2-imidazoline

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight614.06
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count33
Complexity713.0
CACTVS Substructure Key Fingerprint A A A D c f B / I A A A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H g A Q A A A A C A D B g A Q D A A P A A A C o A C N y N A A A A A E g A A A J C I E 4 A A g A Q B I A i Q A U A A A A l g C I A A M Y i I C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area44.7
Monoisotopic Mass613.591
Exact Mass613.591
XLogP3None
XLogP3-AA13.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count44
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9617
Human Intestinal AbsorptionHIA+0.9969
Caco-2 PermeabilityCaco2-0.5338
P-glycoprotein SubstrateSubstrate0.7975
P-glycoprotein InhibitorInhibitor0.5801
Non-inhibitor0.7457
Renal Organic Cation TransporterNon-inhibitor0.5849
Distribution
Subcellular localizationLysosome0.7661
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8331
CYP450 2D6 SubstrateNon-substrate0.7265
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.8243
CYP450 2C9 InhibitorNon-inhibitor0.9011
CYP450 2D6 InhibitorNon-inhibitor0.7647
CYP450 2C19 InhibitorNon-inhibitor0.8114
CYP450 3A4 InhibitorNon-inhibitor0.9547
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9772
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8731
Non-inhibitor0.8323
AMES ToxicityNon AMES toxic0.8143
CarcinogensNon-carcinogens0.7957
Fish ToxicityLow FHMT0.8182
Tetrahymena Pyriformis ToxicityHigh TPT0.9667
Honey Bee ToxicityLow HBT0.7923
BiodegradationNot ready biodegradable0.9331
Acute Oral ToxicityIII0.7256
Carcinogenicity (Three-class)Non-required0.6337

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.9516LogS
Caco-2 Permeability0.5832LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3096LD50, mol/kg
Fish Toxicity1.8326pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3721pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty amides
Intermediate Tree NodesNot available
Direct ParentN-acyl amines
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsN-acyl-amine - Imidolactam - 2-imidazoline - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid amidine - Carboxylic acid derivative - Amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic nitrogen compound - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

From ClassyFire