Formamide, N,N-1,6-hexanediylbis[N-(2,2,6,6-tetramethyl-4-piperidinyl]-
General Information
| Mainterm | Formamide, N,N-1,6-hexanediylbis[N-(2,2,6,6-tetramethyl-4-piperidinyl]- |
| CAS Reg.No.(or other ID) | 124172-53-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14419064 |
| IUPAC Name | N-[6-[formyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide |
| InChI | InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 |
| InChI Key | UONLDZHKYCFZRW-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C |
| Molecular Formula | C26H50N4O2 |
| Wikipedia | N,N'-bis(2,2,6,6-tetramethyl-4-piperidyl)-N,N'-diformylhexamethylenediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 450.712 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 543.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f 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 s W A A A A A A A A A A A A A A A H g A Q A A A A D K j B A A Y C A A P A A A A I A A A A k A A A A A A A A A A A A A A I A A A A A A I A w A A E A A A A F g C A A A E Q g E A M 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 | 64.7 |
| Monoisotopic Mass | 450.393 |
| Exact Mass | 450.393 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| 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+ | 0.7523 |
| Human Intestinal Absorption | HIA+ | 0.6734 |
| Caco-2 Permeability | Caco2- | 0.6031 |
| P-glycoprotein Substrate | Substrate | 0.6999 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6774 |
| Inhibitor | 0.8396 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6783 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4771 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8370 |
| CYP450 2D6 Substrate | Non-substrate | 0.7146 |
| CYP450 3A4 Substrate | Substrate | 0.6222 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9388 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8654 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8106 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7455 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8662 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9170 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Inhibitor | 0.5709 | |
| AMES Toxicity | Non AMES toxic | 0.8295 |
| Carcinogens | Non-carcinogens | 0.8142 |
| Fish Toxicity | Low FHMT | 0.5650 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8842 |
| Honey Bee Toxicity | Low HBT | 0.8683 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7321 |
| Carcinogenicity (Three-class) | Non-required | 0.5807 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9404 | LogS |
| Caco-2 Permeability | 0.7643 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3737 | LD50, mol/kg |
| Fish Toxicity | 2.1444 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1230 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Piperidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
From ClassyFire