DICETYLCARBAMOYL CHLORIDE
General Information
| Mainterm | DICETYLCARBAMOYL CHLORIDE |
| CAS Reg.No.(or other ID) | 84304-24-5 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20231454 |
| IUPAC Name | N,N-dihexadecylcarbamoyl chloride |
| InChI | InChI=1S/C33H66ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33(34)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 |
| InChI Key | LJRRLTAGSAPCDC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)Cl |
| Molecular Formula | C33H66ClNO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 528.347 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 30 |
| Complexity | 396.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B + I A A E 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 I A A A A A C A D B A A Q C A A M A A A A I A A A I E A A A A A A A A A A A A A A I A A A A A A I A g A A E A A A A B g C A A A E Q g 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 = = |
| Topological Polar Surface Area | 20.3 |
| Monoisotopic Mass | 527.483 |
| Exact Mass | 527.483 |
| XLogP3 | None |
| XLogP3-AA | 16.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| 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+ | 0.9917 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6393 |
| P-glycoprotein Substrate | Non-substrate | 0.6110 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7472 |
| Non-inhibitor | 0.7890 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6625 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6333 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8362 |
| CYP450 2D6 Substrate | Non-substrate | 0.6642 |
| CYP450 3A4 Substrate | Non-substrate | 0.5062 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5198 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8604 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8654 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6658 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9586 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8435 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7777 |
| Non-inhibitor | 0.7047 | |
| AMES Toxicity | AMES toxic | 0.5429 |
| Carcinogens | Carcinogens | 0.5968 |
| Fish Toxicity | High FHMT | 0.8168 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9822 |
| Honey Bee Toxicity | Low HBT | 0.6507 |
| Biodegradation | Not ready biodegradable | 0.9425 |
| Acute Oral Toxicity | III | 0.5825 |
| Carcinogenicity (Three-class) | Danger | 0.4753 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6819 | LogS |
| Caco-2 Permeability | 1.0722 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4751 | LD50, mol/kg |
| Fish Toxicity | 1.5592 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2244 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Carbamic acids and derivatives |
| Direct Parent | Carbamic acid halides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbamic acid halide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carbamic acid halides. These are compounds containing a carbamic acid derivative linked to a halogen atom. |
From ClassyFire