[2-(1-Adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
Basic information
- CAS
400057-59-2- Standard SMILES
COc1cc(OC)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC- InChIKey
NYTKQXHKBFDASA-UHFFFAOYSA-N- Molecular formula
- C22H29NO6
- Average molar mass
- 403.5 g/mol
- Monoisotopic mass
- 403.19948764
Names & identifiers
- Preferred name
- [2-(1-Adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
- IUPAC
- [2-(1-adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
Names & synonyms
[2-(1-adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoateOprea1_571736MLS002248869CHEMBL2134926DTXSID501325349HMS3040P21AKOS002483261400057-59-2SMR001316326Z187746012-[(Adamantan-1-yl)amino]-2-oxoethyl 2,4,5-trimethoxybenzoate
Database identifiers
- CAS
400057-59-2- PubChem CID
- 4374201
- DTXSID
DTXSID501325349- ChEMBL
CHEMBL2134926
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 581
Experimental & physicochemical properties
Solubility3.9 [ug/mL] (The mean of the results at pH 7.4)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…