(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one

C18H27NO — CID 92528789

IUPAC(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one
SMILESCCCC[C@@](C)(CN(C)C)C(=O)/C=C\c1ccccc1
InChIInChI=1S/C18H27NO/c1-5-6-14-18(2,15-19(3)4)17(20)13-12-16-10-8-7-9-11-16/h7-13H,5-6,14-15H2,1-4H3/b13-12-/t18-/m0/s1
InChIKeySZJDJHCRIWFKTF-SQVRQVGWSA-N
MW273.42 g/mol
LogP4.03
Rot. Bonds8

About (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one

(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one (PubChem CID 92528789) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one.

Molecular Properties

Compound Name(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one
PubChem CID92528789
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one
SMILESCCCC[C@@](C)(CN(C)C)C(=O)/C=C\c1ccccc1
InChIInChI=1S/C18H27NO/c1-5-6-14-18(2,15-19(3)4)17(20)13-12-16-10-8-7-9-11-16/h7-13H,5-6,14-15H2,1-4H3/b13-12-/t18-/m0/s1
InChIKeySZJDJHCRIWFKTF-SQVRQVGWSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Normethadone
CID 10090
1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride (1:1)
CID 92844
3-(Dimethylamino)-1-phenyl-1-propanone
CID 77042
3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 408365
3-(Dimethylamino)-2-methylpropiophenone hydrochloride
CID 199992
2-Propen-1-one, 2-((dimethylamino)methyl)-1-phenyl-, hydrochloride
CID 3063374
3-(Diethylamino)-4'-fluoropropiophenone hydrochloride
CID 12644971
3-(Dimethylamino)-1-(4-fluorophenyl)propan-1-one hydrochloride
CID 12322791
1-Penten-3-one, 5-(dimethylamino)-1-phenyl-, hydrochloride
CID 6439846
(2-Benzoylethyl)trimethylammonium iodide
CID 201264
3-Piperidinopropiophenone
CID 70172
3-(Dimethylamino)-1-(4-hexylphenyl)propan-1-one
CID 3092218

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one?
The IUPAC name of (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one (CID 92528789) is (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one.
What is the SMILES notation for (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one?
The canonical SMILES for (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one is CCCC[C@@](C)(CN(C)C)C(=O)/C=C\c1ccccc1.
What is the InChIKey of (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one?
The InChIKey is SZJDJHCRIWFKTF-SQVRQVGWSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-6-14-18(2,15-19(3)4)17(20)13-12-16-10-8-7-9-11-16/h7-13H,5-6,14-15H2,1-4H3/b13-12-/t18-/m0/s1.
What are the key properties of (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one?
(Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one has a molecular weight of 273.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-[(dimethylamino)methyl]-4-methyl-1-phenyloct-1-en-3-one is sourced from PubChem (CID 92528789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).