1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride

C18H35ClN2O2 — CID 119396876

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
SMILESCCC(OC1CCCC(C)C1)C(=O)N1CCCC(CNC)C1.Cl
InChIInChI=1S/C18H34N2O2.ClH/c1-4-17(22-16-9-5-7-14(2)11-16)18(21)20-10-6-8-15(13-20)12-19-3;/h14-17,19H,4-13H2,1-3H3;1H
InChIKeyCUXPBSQLKPWMQG-UHFFFAOYSA-N
MW346.94 g/mol
LogP3.24
Rot. Bonds6

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride

1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride (PubChem CID 119396876) has the molecular formula C18H35ClN2O2 and a molecular weight of 346.94 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
PubChem CID119396876
Molecular FormulaC18H35ClN2O2
Molecular Weight346.94 g/mol
Exact Mass346.24
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
SMILESCCC(OC1CCCC(C)C1)C(=O)N1CCCC(CNC)C1.Cl
InChIInChI=1S/C18H34N2O2.ClH/c1-4-17(22-16-9-5-7-14(2)11-16)18(21)20-10-6-8-15(13-20)12-19-3;/h14-17,19H,4-13H2,1-3H3;1H
InChIKeyCUXPBSQLKPWMQG-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.94
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 119379471
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one
CID 119637179
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(3-methylcyclohexyl)oxybutanamide
CID 71994764
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 120819001
3-[(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidin-3-yl]propanoic acid
CID 124684075
1-[3-(methylaminomethyl)piperidin-1-yl]-2-sulfanylpropan-1-one
CID 107024099
3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
CID 125149689
(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide
CID 129427199
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopentyloxybutan-1-one
CID 119410162
(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidine-3-carboxylic acid
CID 99623318
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119395667
3-cyclohexyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397343

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride (CID 119396876) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride is CCC(OC1CCCC(C)C1)C(=O)N1CCCC(CNC)C1.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride?
The InChIKey is CUXPBSQLKPWMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2.ClH/c1-4-17(22-16-9-5-7-14(2)11-16)18(21)20-10-6-8-15(13-20)12-19-3;/h14-17,19H,4-13H2,1-3H3;1H.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride has a molecular weight of 346.94 g/mol, XLogP of 3.24, 6 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-methylcyclohexyl)oxybutan-1-one;hydrochloride is sourced from PubChem (CID 119396876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).