5-HT4 serotonin receptor agonist
| Pubchem Sid | 488198503 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488198503 |
| Sonrisas canónicas | COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F.O |
| IUPAC Name | 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate |
| InChIKey | QBYYXIDJOFZORM-IKGOIYPNSA-N |
| INCHI | 1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22+;/m0./s1 |
| Isómeros SMILES | CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F.O |
| WGK Alemania | 2 |
| RTECS | CU9372000 |
| CAS alternativo | 81098-60-4 |
| PubChem CID | 13677778 |
| Peso molecular | 483.96 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Aminobenzoic acids and derivatives |
| Direct Parent | Aminobenzamides |
| Alternative Parents | 3-halobenzoic acids and derivatives Aminophenyl ethers Benzamides Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Dialkyl ethers Organochlorides Organofluorides Primary amines Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminobenzamide - Benzamide - Aminophenyl ether - Methoxyaniline - Benzoyl - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Anisole - Methoxybenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Piperidine - Aryl fluoride - Aryl chloride - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. |
| External Descriptors | Not available |
| Solubilidad | Soluble in DMSO |
|---|---|
| Sensibilidad | Moisture sensitive. |
| Punto de fusión (°C) | 110°C (lit.) |
| Peso molecular | 484.000 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Exact Mass | 483.194 Da |
| Monoisotopic Mass | 483.194 Da |
| Topological Polar Surface Area | 87.100 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 581.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
J2213480