2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride

C12H25ClN2OS — CID 119395667

IUPAC2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C(C)CSC)C1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-10(9-16-3)12(15)14-6-4-5-11(8-14)7-13-2;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyZCGXLUVQGOZQRV-UHFFFAOYSA-N
MW280.86 g/mol
LogP1.87
Rot. Bonds5

About 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride

2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride (PubChem CID 119395667) has the molecular formula C12H25ClN2OS and a molecular weight of 280.86 g/mol. Its IUPAC name is 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
PubChem CID119395667
Molecular FormulaC12H25ClN2OS
Molecular Weight280.86 g/mol
Exact Mass280.14
IUPAC Name2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C(C)CSC)C1.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-10(9-16-3)12(15)14-6-4-5-11(8-14)7-13-2;/h10-11,13H,4-9H2,1-3H3;1H
InChIKeyZCGXLUVQGOZQRV-UHFFFAOYSA-N
XLogP1.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397343
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119484101
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
3-(methylaminomethyl)piperidine-1-carboxamide
CID 61204552
N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119395012
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
3-methoxy-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539844
4-(3-fluorophenyl)-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119395181

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The IUPAC name of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride (CID 119395667) is 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride is CNCC1CCCN(C(=O)C(C)CSC)C1.Cl.
What is the InChIKey of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
The InChIKey is ZCGXLUVQGOZQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-10(9-16-3)12(15)14-6-4-5-11(8-14)7-13-2;/h10-11,13H,4-9H2,1-3H3;1H.
What are the key properties of 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride?
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride has a molecular weight of 280.86 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride is sourced from PubChem (CID 119395667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).