3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
Basic information
- CAS
692283-19-5- Standard SMILES
COc1ccc(C2CC(=O)C=C(NCc3ccc4c(c3)OCO4)C2)cc1- InChIKey
GRHQAIOTJQZNOJ-UHFFFAOYSA-N- Molecular formula
- C21H21NO4
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.14705815
Names & identifiers
- Preferred name
- 3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
- IUPAC
- 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
Names & synonyms
692283-19-53-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-oneMLS000769357CHEMBL3210075DTXSID401325639HMS2790B08STK549866AKOS005477632SMR000434091SR-01000263026SR-01000263026-13-[(1,3-benzodioxol-5-ylmethyl)amino]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
Show more names
3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-5-(4-methoxy-phenyl)-cyclohex-2-enone5-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-4'-methoxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one5-{[(2H-1,3-Benzodioxol-5-yl)methyl]amino}-4'-methoxy-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
Database identifiers
- CAS
692283-19-5- PubChem CID
- 2940243
- DTXSID
DTXSID401325639- ChEMBL
CHEMBL3210075
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 526
Experimental & physicochemical properties
Solubility8.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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