Propiophenone, 2',4'-dimethoxy-3-(4-(beta-(isopentyloxy)phenethyl)-1-piperazinyl)-2-methyl-, dihydrochloride

HCID 210461

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Basic information

CAS: 21263-20-7
Standard SMILES: COc1ccc(C(=O)C(C)CN2CCN(CC(OCCC(C)C)c3ccccc3)CC2)c(OC)c1.Cl.Cl
InChIKey: XLGRLOOQBWJIQI-UHFFFAOYSA-N
Molecular formula: C29H44Cl2N2O4
Average molar mass: 555.6 g/mol
Monoisotopic mass: 554.2678133

Names & identifiers

Preferred name: Propiophenone, 2',4'-dimethoxy-3-(4-(beta-(isopentyloxy)phenethyl)-1-piperazinyl)-2-methyl-, dihydrochloride
IUPAC: 1-(2,4-dimethoxyphenyl)-2-methyl-3-[4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl]propan-1-one;dihydrochloride

Names & synonyms

21263-20-7Propiophenone, 2',4'-dimethoxy-3-(4-(beta-(isopentyloxy)phenethyl)-1-piperazinyl)-2-methyl-, dihydrochlorideRefChem:375261DTXSID009437011-(2,4-Dimethoxyphenyl)-2-methyl-3-{4-[2-(3-methylbutoxy)-2-phenylethyl]piperazin-1-yl}propan-1-one--hydrogen chloride (1/2)

Database identifiers

CAS: 21263-20-7
PubChem CID: 210461
DTXSID: DTXSID00943701

Properties

Computed structural properties

Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 13
Heavy atoms: 37
Formal charge: 0
Complexity: 601

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