3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride

C17H27ClN2OS — CID 119490553

IUPAC3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)C(Sc2ccccc2)C(C)C)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-13(2)16(21-15-9-5-4-6-10-15)17(20)19-11-7-8-14(12-19)18-3;/h4-6,9-10,13-14,16,18H,7-8,11-12H2,1-3H3;1H
InChIKeyXFLCCUSLYJKVIW-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.44
Rot. Bonds5

About 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride

3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride (PubChem CID 119490553) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
PubChem CID119490553
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC Name3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)C(Sc2ccccc2)C(C)C)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-13(2)16(21-15-9-5-4-6-10-15)17(20)19-11-7-8-14(12-19)18-3;/h4-6,9-10,13-14,16,18H,7-8,11-12H2,1-3H3;1H
InChIKeyXFLCCUSLYJKVIW-UHFFFAOYSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119487480
1-[3-(methylamino)piperidin-1-yl]-2-methylsulfanyl-2-phenylethanone
CID 119491408
2,3-dimethyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488190
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119491725
2-methyl-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119489416
[3-(methylamino)piperidin-1-yl]-(1-phenylsulfanylcyclopentyl)methanone
CID 119490722
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119491726
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-2-phenoxyacetamide;hydrochloride
CID 119491118
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
3-(2-fluorophenyl)-2-methyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493131
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119488269
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride (CID 119490553) is 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride is CNC1CCCN(C(=O)C(Sc2ccccc2)C(C)C)C1.Cl.
What is the InChIKey of 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride?
The InChIKey is XFLCCUSLYJKVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-13(2)16(21-15-9-5-4-6-10-15)17(20)19-11-7-8-14(12-19)18-3;/h4-6,9-10,13-14,16,18H,7-8,11-12H2,1-3H3;1H.
What are the key properties of 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride?
3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119490553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).