1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride

C14H29ClN2OS — CID 119397784

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
SMILESCNCC1CCCN(C(=O)CSCCC(C)C)C1.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-12(2)6-8-18-11-14(17)16-7-4-5-13(10-16)9-15-3;/h12-13,15H,4-11H2,1-3H3;1H
InChIKeyWYQUVYZZBARRIK-UHFFFAOYSA-N
MW308.92 g/mol
LogP2.65
Rot. Bonds7

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride (PubChem CID 119397784) has the molecular formula C14H29ClN2OS and a molecular weight of 308.92 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
PubChem CID119397784
Molecular FormulaC14H29ClN2OS
Molecular Weight308.92 g/mol
Exact Mass308.17
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
SMILESCNCC1CCCN(C(=O)CSCCC(C)C)C1.Cl
InChIInChI=1S/C14H28N2OS.ClH/c1-12(2)6-8-18-11-14(17)16-7-4-5-13(10-16)9-15-3;/h12-13,15H,4-11H2,1-3H3;1H
InChIKeyWYQUVYZZBARRIK-UHFFFAOYSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.92
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
3,5-dimethyl-1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119397824
2-cyclopropyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119398117
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119396913
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119395667
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
3-methoxy-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119395545
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride (CID 119397784) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride is CNCC1CCCN(C(=O)CSCCC(C)C)C1.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride?
The InChIKey is WYQUVYZZBARRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS.ClH/c1-12(2)6-8-18-11-14(17)16-7-4-5-13(10-16)9-15-3;/h12-13,15H,4-11H2,1-3H3;1H.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride has a molecular weight of 308.92 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride is sourced from PubChem (CID 119397784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).