N,N'-1,6-hexanediylbis[2-amino-benzamide]

Mainterm	N,N'-1,6-hexanediylbis[2-amino-benzamide]
CAS Reg.No.(or other ID)	103956-07-6
Regnum

From www.fda.gov

2D Structure
CID	3091232
IUPAC Name	2-amino-N-[6-[(2-aminobenzoyl)amino]hexyl]benzamide
InChI	InChI=1S/C20H26N4O2/c21-17-11-5-3-9-15(17)19(25)23-13-7-1-2-8-14-24-20(26)16-10-4-6-12-18(16)22/h3-6,9-12H,1-2,7-8,13-14,21-22H2,(H,23,25)(H,24,26)
InChI Key	YJEULLIOUKINGM-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)C(=O)NCCCCCCNC(=O)C2=CC=CC=C2N)N
Molecular Formula	C20H26N4O2
Wikipedia	1,6-hexanediylbis(2-aminobenzamide)

From Pubchem

Property Name	Property Value
Molecular Weight	354.454
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Complexity	404.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 s 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 j B m A Q w w I L A A A C I A i V S U A C C A A A k A g A I i I E I Z M g I I D q A 1 Z G E I Y h g l g C I y c c Y i A C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	110.0
Monoisotopic Mass	354.206
Exact Mass	354.206
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9396
Human Intestinal Absorption	HIA+	0.9093
Caco-2 Permeability	Caco2-	0.5126
P-glycoprotein Substrate	Non-substrate	0.5739
P-glycoprotein Inhibitor	Inhibitor	0.5681
P-glycoprotein Inhibitor	Inhibitor	0.5674
Renal Organic Cation Transporter	Non-inhibitor	0.6832
Distribution
Subcellular localization	Mitochondria	0.5940
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8062
CYP450 2D6 Substrate	Non-substrate	0.7583
CYP450 3A4 Substrate	Non-substrate	0.6600
CYP450 1A2 Inhibitor	Inhibitor	0.5193
CYP450 2C9 Inhibitor	Non-inhibitor	0.6828
CYP450 2D6 Inhibitor	Non-inhibitor	0.8468
CYP450 2C19 Inhibitor	Non-inhibitor	0.6946
CYP450 3A4 Inhibitor	Inhibitor	0.6522
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5893
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9429
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.7194
AMES Toxicity	AMES toxic	0.5293
Carcinogens	Non-carcinogens	0.8131
Fish Toxicity	High FHMT	0.8317
Tetrahymena Pyriformis Toxicity	High TPT	0.7185
Honey Bee Toxicity	Low HBT	0.9053
Biodegradation	Not ready biodegradable	0.7921
Acute Oral Toxicity	III	0.6563
Carcinogenicity (Three-class)	Non-required	0.6799

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4165	LogS
Caco-2 Permeability	0.9953	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1287	LD50, mol/kg
Fish Toxicity	1.5872	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0201	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzamides
Direct Parent	Anthranilamides
Alternative Parents	Secondary carboxylic acid amides Vinylogous amides Hydrocarbon derivatives Organooxygen compounds Organic oxides Amino acids and derivatives Benzoyl derivatives Aniline and substituted anilines Primary amines 2-aminobenzamides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Anthranilamide - Aminobenzamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.