A-304121   Click here for help

GtoPdb Ligand ID: 1258

Synonyms: A 304121 | A304121
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 75.87
Molecular weight 359.22
XLogP 1.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(=O)N1CCN(CC1)CCCOc1ccc(cc1)C(=O)C1CC1)N
Isomeric SMILES C[C@H](C(=O)N1CCN(CC1)CCCOc1ccc(cc1)C(=O)C1CC1)N
InChI InChI=1S/C20H29N3O3/c1-15(21)20(25)23-12-10-22(11-13-23)9-2-14-26-18-7-5-17(6-8-18)19(24)16-3-4-16/h5-8,15-16H,2-4,9-14,21H2,1H3/t15-/m1/s1
InChI Key KPXVCGPCRXEDLT-OAHLLOKOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
Synonyms Click here for help
A 304121 | A304121
Database Links Click here for help
CAS Registry No. 360551-71-9 (source: Scifinder)
ChEMBL Ligand CHEMBL302196
GtoPdb PubChem SID 135649871
PubChem CID 9906860
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