2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one

C17H26N2OS — CID 43434835

IUPAC2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one
SMILESCSc1ccc(CNC2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C17H26N2OS/c1-13(2)17(20)19-10-8-15(9-11-19)18-12-14-4-6-16(21-3)7-5-14/h4-7,13,15,18H,8-12H2,1-3H3
InChIKeyOSWWOVPUJOVKGN-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.15
Rot. Bonds5

About 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one (PubChem CID 43434835) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one
PubChem CID43434835
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one
SMILESCSc1ccc(CNC2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C17H26N2OS/c1-13(2)17(20)19-10-8-15(9-11-19)18-12-14-4-6-16(21-3)7-5-14/h4-7,13,15,18H,8-12H2,1-3H3
InChIKeyOSWWOVPUJOVKGN-UHFFFAOYSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434832
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 63000805
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707
1-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434834
N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425
1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 103948101
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631
N-[(4-methylsulfanylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 119107084
1-[4-[(2-hydroxy-5-methylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 63324768
4-[[4-(difluoromethylsulfanyl)phenyl]methylamino]piperidine-1-carboxamide
CID 75476343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one (CID 43434835) is 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one is CSc1ccc(CNC2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is OSWWOVPUJOVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13(2)17(20)19-10-8-15(9-11-19)18-12-14-4-6-16(21-3)7-5-14/h4-7,13,15,18H,8-12H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 306.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(4-methylsulfanylphenyl)methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 43434835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).