N,N'-bis(phenylmethy1hexanediamide

Mainterm	N,N'-bis(phenylmethy1hexanediamide
CAS Reg.No.(or other ID)	25344-24-5
Regnum

From www.fda.gov

2D Structure
CID	4079537
IUPAC Name	N,N'-dibenzylhexanediamide
InChI	InChI=1S/C20H24N2O2/c23-19(21-15-17-9-3-1-4-10-17)13-7-8-14-20(24)22-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,21,23)(H,22,24)
InChI Key	MFBKELHPKHLNTH-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)CNC(=O)CCCCC(=O)NCC2=CC=CC=C2
Molecular Formula	C20H24N2O2
Wikipedia	N-bis(phenylmethyl)hexanediamideN

From Pubchem

Property Name	Property Value
Molecular Weight	324.424
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Complexity	336.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 Y A A A A A A A A A A B Q A A A H g A Q A A A A D A D B m A Q w A I L A A A C I A i F S E A C C A A A g A A A I i I E I B I g I I D K A k R G E I A h g l g C I i A c Y i A A O 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 Area	58.2
Monoisotopic Mass	324.184
Exact Mass	324.184
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9874
Human Intestinal Absorption	HIA+	0.9682
Caco-2 Permeability	Caco2+	0.7536
P-glycoprotein Substrate	Substrate	0.5096
P-glycoprotein Inhibitor	Inhibitor	0.5178
P-glycoprotein Inhibitor	Non-inhibitor	0.8120
Renal Organic Cation Transporter	Non-inhibitor	0.5882
Distribution
Subcellular localization	Mitochondria	0.8041
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8264
CYP450 2D6 Substrate	Non-substrate	0.7247
CYP450 3A4 Substrate	Non-substrate	0.6864
CYP450 1A2 Inhibitor	Non-inhibitor	0.8048
CYP450 2C9 Inhibitor	Non-inhibitor	0.7711
CYP450 2D6 Inhibitor	Non-inhibitor	0.6790
CYP450 2C19 Inhibitor	Non-inhibitor	0.6698
CYP450 3A4 Inhibitor	Inhibitor	0.6410
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6154
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9067
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5000
AMES Toxicity	Non AMES toxic	0.6990
Carcinogens	Non-carcinogens	0.8628
Fish Toxicity	High FHMT	0.5289
Tetrahymena Pyriformis Toxicity	High TPT	0.9765
Honey Bee Toxicity	Low HBT	0.8530
Biodegradation	Not ready biodegradable	0.7001
Acute Oral Toxicity	III	0.7532
Carcinogenicity (Three-class)	Non-required	0.6893

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2474	LogS
Caco-2 Permeability	1.4490	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7448	LD50, mol/kg
Fish Toxicity	1.8969	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2018	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty amides
Intermediate Tree Nodes	Not available
Direct Parent	N-acyl amines
Alternative Parents	Secondary carboxylic acid amides Benzene and substituted derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This 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.