3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride

C20H24ClNO3 — CID 12006231

IUPAC3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride
SMILESCOc1ccc(C(C)=O)cc1CC(C(=O)c1ccccc1)N(C)C.Cl
InChIInChI=1S/C20H23NO3.ClH/c1-14(22)16-10-11-19(24-4)17(12-16)13-18(21(2)3)20(23)15-8-6-5-7-9-15;/h5-12,18H,13H2,1-4H3;1H
InChIKeyYCYKNPQLPMYYBM-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.68
Rot. Bonds7

About 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride

3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride (PubChem CID 12006231) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride
PubChem CID12006231
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride
SMILESCOc1ccc(C(C)=O)cc1CC(C(=O)c1ccccc1)N(C)C.Cl
InChIInChI=1S/C20H23NO3.ClH/c1-14(22)16-10-11-19(24-4)17(12-16)13-18(21(2)3)20(23)15-8-6-5-7-9-15;/h5-12,18H,13H2,1-4H3;1H
InChIKeyYCYKNPQLPMYYBM-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[benzhydryl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 46630509
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-(dimethylamino)-1,3-diphenylpropan-1-one;hydrochloride
CID 15945335
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
CID 102571645
2-(5-acetyl-2-methoxyphenyl)-N-butan-2-yl-N-methylacetamide
CID 134006092
1-[3-[[3-hydroxybutyl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 115665994
1-[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]ethanone
CID 63965306
(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 2456410
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
CID 69490048

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride (CID 12006231) is 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride is COc1ccc(C(C)=O)cc1CC(C(=O)c1ccccc1)N(C)C.Cl.
What is the InChIKey of 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride?
The InChIKey is YCYKNPQLPMYYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.ClH/c1-14(22)16-10-11-19(24-4)17(12-16)13-18(21(2)3)20(23)15-8-6-5-7-9-15;/h5-12,18H,13H2,1-4H3;1H.
What are the key properties of 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride?
3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 12006231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).