[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
Basic information
- CAS
728905-15-5- Standard SMILES
COc1cccc(C(=O)OCC(=O)NCCC2=CCCCC2)c1- InChIKey
WXTZKMJSEHDCJT-UHFFFAOYSA-N- Molecular formula
- C18H23NO4
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.16270821
Names & identifiers
- Preferred name
- [2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
- IUPAC
- [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
Names & synonyms
MLS002245311[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methoxybenzoateSMR001308964CHEMBL1698159BDBM91311cid_2391244DTXSID901326082HMS3089O04AKOS002475238728905-15-5AB00715898-01Z18351896
Show more names
2-{[2-(Cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl 3-methoxybenzoate3-methoxybenzoic acid [2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl] ester[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxidanylidene-ethyl] 3-methoxybenzoate3-methoxybenzoic acid [2-[2-(cyclohexen-1-yl)ethylamino]-2-keto-ethyl] ester
Database identifiers
- CAS
728905-15-5- PubChem CID
- 2391244
- DTXSID
DTXSID901326082- ChEMBL
CHEMBL1698159
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 433
Experimental & physicochemical properties
Solubility25.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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