2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one

C29H34N2O2S — CID 152691568

IUPAC2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
SMILESCSc1ccc(CC(Cc2ccccc2)(C(=O)c2ccc(N3CCOCC3)cc2)N(C)C)cc1
InChIInChI=1S/C29H34N2O2S/c1-30(2)29(21-23-7-5-4-6-8-23,22-24-9-15-27(34-3)16-10-24)28(32)25-11-13-26(14-12-25)31-17-19-33-20-18-31/h4-16H,17-22H2,1-3H3
InChIKeyZPRAWHUKMBYPFF-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.21
Rot. Bonds9

About 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one

2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one (PubChem CID 152691568) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one.

Molecular Properties

Compound Name2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
PubChem CID152691568
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
SMILESCSc1ccc(CC(Cc2ccccc2)(C(=O)c2ccc(N3CCOCC3)cc2)N(C)C)cc1
InChIInChI=1S/C29H34N2O2S/c1-30(2)29(21-23-7-5-4-6-8-23,22-24-9-15-27(34-3)16-10-24)28(32)25-11-13-26(14-12-25)31-17-19-33-20-18-31/h4-16H,17-22H2,1-3H3
InChIKeyZPRAWHUKMBYPFF-UHFFFAOYSA-N
XLogP5.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 162286972
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
3-(dimethylamino)-3-[(4-methylphenyl)methyl]-4-(4-morpholin-4-ylphenyl)butan-2-one
CID 66716078
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
CID 161153433
[(2S)-2-benzyl-1-(4-morpholin-4-ylphenyl)-1-oxobutan-2-yl]-dimethylazanium
CID 6966491
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[2-[2-(dimethylamino)ethoxy]ethoxy-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;[2-(dimethylamino)ethoxy-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;[3-(dimethylamino)propoxy-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 158594644
2-(dimethylamino)-2-[(2-morpholin-4-ylphenyl)methyl]-1-phenylbutan-1-one
CID 174589642
(1E)-2-benzyl-N,N-dimethyl-1-(4-morpholin-4-ylphenyl)-1-phenylmethoxyiminobutan-2-amine
CID 20734607
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one?
The IUPAC name of 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one (CID 152691568) is 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one.
What is the SMILES notation for 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one?
The canonical SMILES for 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one is CSc1ccc(CC(Cc2ccccc2)(C(=O)c2ccc(N3CCOCC3)cc2)N(C)C)cc1.
What is the InChIKey of 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one?
The InChIKey is ZPRAWHUKMBYPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-30(2)29(21-23-7-5-4-6-8-23,22-24-9-15-27(34-3)16-10-24)28(32)25-11-13-26(14-12-25)31-17-19-33-20-18-31/h4-16H,17-22H2,1-3H3.
What are the key properties of 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one?
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one has a molecular weight of 474.67 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one is sourced from PubChem (CID 152691568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).