N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide |
| CAS number | 745047-51-2 |
| JECFA number | 1767 |
| Flavouring type | substances |
| FL No. | 16.098 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22831877 |
| IUPAC Name | N-heptan-4-yl-1,3-benzodioxole-5-carboxamide |
| InChI | InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17) |
| InChI Key | YOBNUUGTIXQSPD-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCC)NC(=O)C1=CC2=C(C=C1)OCO2 |
| Molecular Formula | C15H21NO3 |
| Wikipedia | N-(1-propylbutyl)-1,3-benzodioxole-5-carboxamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 263.337 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 289.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B A A A A H g A Q A A A A D C z B m A c y D o L A B A C I A i F S E A C C C A A k I A A I i I E O j M g d J j K E t R u k M S p k 1 h G O q Y e 6 3 B L O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 47.6 |
| Monoisotopic Mass | 263.152 |
| Exact Mass | 263.152 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9734 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5213 |
| P-glycoprotein Substrate | Non-substrate | 0.5935 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7809 |
| Non-inhibitor | 0.7721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8616 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7121 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8925 |
| CYP450 2D6 Substrate | Non-substrate | 0.7340 |
| CYP450 3A4 Substrate | Substrate | 0.5587 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7539 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6174 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5123 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6066 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6955 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7571 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9848 |
| Non-inhibitor | 0.8419 | |
| AMES Toxicity | Non AMES toxic | 0.7267 |
| Carcinogens | Non-carcinogens | 0.8943 |
| Fish Toxicity | High FHMT | 0.6689 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9920 |
| Honey Bee Toxicity | Low HBT | 0.5990 |
| Biodegradation | Ready biodegradable | 0.5977 |
| Acute Oral Toxicity | III | 0.7035 |
| Carcinogenicity (Three-class) | Non-required | 0.6393 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4008 | LogS |
| Caco-2 Permeability | 1.3071 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1871 | LD50, mol/kg |
| Fish Toxicity | 1.4241 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5959 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Benzenoid - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
From ClassyFire