1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one

C18H28N2OS — CID 23723498

IUPAC1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1
InChIInChI=1S/C18H28N2OS/c1-19(13-10-16-7-4-3-5-8-16)17-9-6-12-20(15-17)18(21)11-14-22-2/h3-5,7-8,17H,6,9-15H2,1-2H3
InChIKeyGDNIOFUCYNICDJ-UHFFFAOYSA-N
MW320.50 g/mol
LogP2.90
Rot. Bonds7

About 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one

1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 23723498) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID23723498
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1
InChIInChI=1S/C18H28N2OS/c1-19(13-10-16-7-4-3-5-8-16)17-9-6-12-20(15-17)18(21)11-14-22-2/h3-5,7-8,17H,6,9-15H2,1-2H3
InChIKeyGDNIOFUCYNICDJ-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl-AP-237
CID 6447699
2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(2-phenylethyl)acetamide
CID 3640249
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(methylthio)acetamide
CID 23723347
N-(1-phenethyl-4-piperidyl)-N-phenethylpropanamide
CID 14129726
2-Benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 118643967
3-Methyl-1-[4-(4-methylsulfanyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742527
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
1-methyl-4-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 16060966
N-methyl-3-(methylthio)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]propanamide
CID 23723488
4-[(1S)-3-methyl-1-[(phenylthio)methyl]butyl]-1-phenethyl-1,4-diazepan-5-one
CID 24761311
1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
CID 24761313

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 23723498) is 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1.
What is the InChIKey of 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is GDNIOFUCYNICDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-19(13-10-16-7-4-3-5-8-16)17-9-6-12-20(15-17)18(21)11-14-22-2/h3-5,7-8,17H,6,9-15H2,1-2H3.
What are the key properties of 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 320.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 23723498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).