Bis-1,2-((N,N-diacetylamino-ethane

From www.fda.gov

2D Structure
CID	66347
IUPAC Name	N-acetyl-N-[2-(diacetylamino)ethyl]acetamide
InChI	InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3
InChI Key	BGRWYDHXPHLNKA-UHFFFAOYSA-N
Canonical SMILES	CC(=O)N(CCN(C(=O)C)C(=O)C)C(=O)C
Molecular Formula	C10H16N2O4
Wikipedia	tetraacetylethylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	228.248
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	265.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 A A A A A A A A A A A A A H g A A A A A A A A D B g A Q C A A M A A A A I A A E Q E A A A A A A A A A A A A A A I A A A A Q A A A A A A Q A A A A B 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 A A A A A A A A = =
Topological Polar Surface Area	74.8
Monoisotopic Mass	228.111
Exact Mass	228.111
XLogP3	None
XLogP3-AA	-1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9758
Human Intestinal Absorption	HIA+	0.5308
Caco-2 Permeability	Caco2+	0.6274
P-glycoprotein Substrate	Non-substrate	0.5918
P-glycoprotein Inhibitor	Non-inhibitor	0.7996
P-glycoprotein Inhibitor	Non-inhibitor	0.9104
Renal Organic Cation Transporter	Non-inhibitor	0.8030
Distribution
Subcellular localization	Mitochondria	0.5695
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8479
CYP450 2D6 Substrate	Non-substrate	0.7688
CYP450 3A4 Substrate	Non-substrate	0.5669
CYP450 1A2 Inhibitor	Non-inhibitor	0.9049
CYP450 2C9 Inhibitor	Non-inhibitor	0.8982
CYP450 2D6 Inhibitor	Non-inhibitor	0.9606
CYP450 2C19 Inhibitor	Non-inhibitor	0.7885
CYP450 3A4 Inhibitor	Non-inhibitor	0.8743
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9630
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9769
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9684
AMES Toxicity	Non AMES toxic	0.7494
Carcinogens	Carcinogens	0.5107
Fish Toxicity	Low FHMT	0.9172
Tetrahymena Pyriformis Toxicity	High TPT	0.6123
Honey Bee Toxicity	Low HBT	0.6773
Biodegradation	Not ready biodegradable	0.8658
Acute Oral Toxicity	III	0.7283
Carcinogenicity (Three-class)	Non-required	0.6125

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1376	LogS
Caco-2 Permeability	0.9917	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8863	LD50, mol/kg
Fish Toxicity	1.7640	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2896	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid imides
Direct Parent	N-substituted carboxylic acid imides
Alternative Parents	Organopnictogen compounds Acetamides Organic oxides Dicarboximides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid imide, n-substituted - Acetamide - Dicarboximide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-substituted carboxylic acid imides. These are compounds comprising an N-substituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R2,R3=H, alkyl, aryl; R1=Anything but H).