N-ETHYL-2,2-DIISOPROPYLBUTANAMIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | N-ETHYL-2,2-DIISOPROPYLBUTANAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 51115-70-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3016598 |
| IUPAC Name | N,2-diethyl-3-methyl-2-propan-2-ylbutanamide |
| InChI | InChI=1S/C12H25NO/c1-7-12(9(3)4,10(5)6)11(14)13-8-2/h9-10H,7-8H2,1-6H3,(H,13,14) |
| InChI Key | PCOMMNVANAQDMV-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C(C)C)(C(C)C)C(=O)NCC |
| Molecular Formula | C12H25NO |
| Wikipedia | N-ethyl-2,2-diisopropylbutanamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 199.338 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y I 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 Q A A A A D w D B g A Q C A A L A A A A I A A E Q E A A A A A A A A A A A A I E I A A A A A B I A g A A E A A A A F g C A A A A A A A A P g 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 | 29.1 |
| Monoisotopic Mass | 199.194 |
| Exact Mass | 199.194 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9955 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6942 |
| P-glycoprotein Substrate | Non-substrate | 0.7180 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7620 |
| Non-inhibitor | 0.8812 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8986 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5892 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8447 |
| CYP450 2D6 Substrate | Non-substrate | 0.8131 |
| CYP450 3A4 Substrate | Non-substrate | 0.5813 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8474 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7854 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8928 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8321 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9439 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7784 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9951 |
| Non-inhibitor | 0.9338 | |
| AMES Toxicity | Non AMES toxic | 0.9745 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | Low FHMT | 0.5879 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9532 |
| Honey Bee Toxicity | High HBT | 0.5730 |
| Biodegradation | Not ready biodegradable | 0.7674 |
| Acute Oral Toxicity | III | 0.6208 |
| Carcinogenicity (Three-class) | Non-required | 0.6071 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3948 | LogS |
| Caco-2 Permeability | 1.4227 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9917 | LD50, mol/kg |
| Fish Toxicity | 1.9384 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1180 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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 | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-amine - 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 - Aliphatic acyclic 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. |
From ClassyFire