[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate

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Basic information

CAS: 485790-13-4
Standard SMILES: CN(C)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: NWSMJVOFXKFVDD-UHFFFAOYSA-N
Molecular formula: C19H26N2O3
Average molar mass: 330.4 g/mol
Monoisotopic mass: 330.1943427

Names & identifiers

Preferred name: [2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
IUPAC: [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate

Names & synonyms

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoateMLS001033085CHEMBL1588865DTXSID301324802HMS2708H18AKOS033618738485790-13-4SMR000385451AB00610158-02Z184170582-{[2-(Cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl 4-(dimethylamino)benzoate

Database identifiers

CAS: 485790-13-4
PubChem CID: 2391569
DTXSID: DTXSID301324802
ChEMBL: CHEMBL1588865

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 24
Formal charge: 0
Complexity: 452

Experimental & physicochemical properties

Solubility4.7 [ug/mL] (The mean of the results at pH 7.4)

Related reactions

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Compound notes

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