1-(4-Chlorophenyl)-4,4-dimethyl-5-diethylamino-1-penten-3-one
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Basic information
- CAS
121229-92-3- Standard SMILES
Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1- InChIKey
ZZTWZYLOIUBESQ-UHFFFAOYSA-N- Molecular formula
- C17H25BrClNO
- Average molar mass
- 374.7 g/mol
- Monoisotopic mass
- 373.0808
Overview
reacts irreversibly with protein thiols but reversibly with small molecular weight thiols; structure given in first source; RN given refers to the HBr; its conjugation to glutathione is catalyzed selectively by alpha-class glutathione S-transferase
Names & identifiers
- Preferred name
- 1-(4-Chlorophenyl)-4,4-dimethyl-5-diethylamino-1-penten-3-one
- IUPAC
- (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide
- English name
- 1-(4-chlorophenyl)-4,4-dimethyl-5-diethylamino-1-penten-3-one
- Molecular formula
- C17H24ClNO.BrH
- Molecular weight
- 374.74
Names & synonyms
1-Cddpo121229-92-31-(4-Chlorophenyl)-4,4-dimethyl-5-diethylamino-1-penten-3-oneRefChem:744611-(4-Chlorophenyl)-5-(diethylamino)-4,4-dimethyl-1-penten-3-one hydrobromideNSC382012NSC-382012(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide1-Penten-3-one, 1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethyl-, hydrobromide
Database identifiers
- CAS
121229-92-3- PubChem CID
- 6439082
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 326
Related reactions
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Compound notes
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