Basic information
- Standard SMILES
O=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1- InChIKey
GDTIPNINUYSPCT-NRFANRHFSA-N- Molecular formula
- C22H22ClN3O3
- Average molar mass
- 411.9 g/mol
Names & identifiers
- Preferred name
- 3-{3-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]phenyl}isonicotinic Acid
- IUPAC
- 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid
Names & synonyms
CHEMBL207943SCHEMBL2900677GDTIPNINUYSPCT-NRFANRHFSA-NBDBM500026083-{3-[(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]phenyl}isonicotinic Acid
Database identifiers
- PubChem CID
- 11575154
- ChEMBL
CHEMBL207943
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 94.5 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 510
Related reactions
2 records
Compound notes
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