[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
Basic information
- CAS
728902-89-4- Standard SMILES
Nc1cc(C(=O)OCC(=O)NCCC2=CCCCC2)ccc1Cl- InChIKey
UTXFMHYVBATKFI-UHFFFAOYSA-N- Molecular formula
- C17H21ClN2O3
- Average molar mass
- 336.8 g/mol
- Monoisotopic mass
- 336.1240702
Names & identifiers
- Preferred name
- [2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
- IUPAC
- [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
Names & synonyms
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoateMLS002245286CHEMBL1888254DTXSID101324220HMS3050M03AKOS002478411728902-89-4SMR001308939AB00717860-01SR-01000039948SR-01000039948-1Z18479563
Show more names
2-{[2-(Cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl 3-amino-4-chlorobenzoate
Database identifiers
- CAS
728902-89-4- PubChem CID
- 2390717
- DTXSID
DTXSID101324220- ChEMBL
CHEMBL1888254
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 453
Experimental & physicochemical properties
Solubility9.4 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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