Basic information
- CAS
58323-07-2- Standard SMILES
Cc1ccc2c(c1)[C@@]1(C)CCC(=O)[C@@H](NC(=O)CCN3CCN(Cc4ccccc4)CC3)[C@H]1O2- InChIKey
ZDKMIQMYORYOOX-JCYYIGJDSA-N- Molecular formula
- C28H35N3O3
- Average molar mass
- 461.6 g/mol
- Monoisotopic mass
- 461.26784199
Names & identifiers
- Preferred name
- 1-Piperazinepropanamide, N-(1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)-4-(phenylmethyl)-, (4-alpha,4a-beta,9b-beta)-
- IUPAC
- N-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-(4-benzylpiperazin-1-yl)propanamide
Names & synonyms
BRN 09041641-Piperazinepropanamide, N-(1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)-4-(phenylmethyl)-, (4-alpha,4a-beta,9b-beta)-58323-07-25-23-02-00336 (Beilstein Handbook Reference)RefChem:233989DTXSID009738663-(4-Benzylpiperazin-1-yl)-N-(8,9b-dimethyl-3-oxo-1,2,3,4,4a,9b-hexahydrodibenzo[b,d]furan-4-yl)propanimidic acid3-(4-Benzylpiperazin-1-yl)-N-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,3,4,4a,9b-hexahydrodibenzo[b,d]furan-4-yl]propanimidic acid
Database identifiers
- CAS
58323-07-2- PubChem CID
- 3045111
- DTXSID
DTXSID00973866
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 61.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 730
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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