N-[3,5-Bis-(2,2-dimethyl-propionylamino-phenyl]-2,2-dimethyl-propionamide

General Information

MaintermN-[3,5-Bis-(2,2-dimethyl-propionylamino-phenyl]-2,2-dimethyl-propionamide
CAS Reg.No.(or other ID)745070-61-5
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID53421640
IUPAC NameN-[3,5-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
InChIInChI=1S/C21H33N3O3/c1-19(2,3)16(25)22-13-10-14(23-17(26)20(4,5)6)12-15(11-13)24-18(27)21(7,8)9/h10-12H,1-9H3,(H,22,25)(H,23,26)(H,24,27)
InChI KeyCPEULHAPWXMDDV-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C(=O)NC1=CC(=CC(=C1)NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
Molecular FormulaC21H33N3O3
Wikipedia1,3,5-tris(2,2-dimethylpropionylamino)benzene

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight375.513
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Complexity472.0
CACTVS Substructure Key Fingerprint A A A D c f B 7 M 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 w A A A A A A A A A A A B A A A A H g A Q A A A A D g i B k A A y w I L A A A C I A C V S U A C C A A A h A g A A i A E A Z I g I I C L A 0 d G E I A h g l A D I y A c Q A A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A A = =
Topological Polar Surface Area87.3
Monoisotopic Mass375.252
Exact Mass375.252
XLogP3None
XLogP3-AA3.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count27
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9659
Human Intestinal AbsorptionHIA+0.9372
Caco-2 PermeabilityCaco2+0.5438
P-glycoprotein SubstrateNon-substrate0.7179
P-glycoprotein InhibitorNon-inhibitor0.8273
Non-inhibitor0.8383
Renal Organic Cation TransporterNon-inhibitor0.9566
Distribution
Subcellular localizationMitochondria0.7852
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7729
CYP450 2D6 SubstrateNon-substrate0.8562
CYP450 3A4 SubstrateNon-substrate0.5250
CYP450 1A2 InhibitorNon-inhibitor0.5917
CYP450 2C9 InhibitorNon-inhibitor0.5559
CYP450 2D6 InhibitorNon-inhibitor0.9442
CYP450 2C19 InhibitorNon-inhibitor0.6501
CYP450 3A4 InhibitorNon-inhibitor0.7637
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6749
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9982
Non-inhibitor0.9456
AMES ToxicityNon AMES toxic0.9161
CarcinogensNon-carcinogens0.5403
Fish ToxicityLow FHMT0.6473
Tetrahymena Pyriformis ToxicityHigh TPT0.5638
Honey Bee ToxicityLow HBT0.8309
BiodegradationNot ready biodegradable0.9576
Acute Oral ToxicityIII0.4979
Carcinogenicity (Three-class)Non-required0.6019

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.1192LogS
Caco-2 Permeability1.3089LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5295LD50, mol/kg
Fish Toxicity1.7053pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0037pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassAnilides
Intermediate Tree NodesNot available
Direct ParentAnilides
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAnilide - N-arylamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

From ClassyFire