1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride

C15H31ClN2O3S — CID 119645088

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
SMILESCCCCCS(=O)(=O)CC(=O)N1CCC(CNCC)CC1.Cl
InChIInChI=1S/C15H30N2O3S.ClH/c1-3-5-6-11-21(19,20)13-15(18)17-9-7-14(8-10-17)12-16-4-2;/h14,16H,3-13H2,1-2H3;1H
InChIKeyGMLCDLLPLIVEQU-UHFFFAOYSA-N
MW354.94 g/mol
LogP1.86
Rot. Bonds9

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride (PubChem CID 119645088) has the molecular formula C15H31ClN2O3S and a molecular weight of 354.94 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
PubChem CID119645088
Molecular FormulaC15H31ClN2O3S
Molecular Weight354.94 g/mol
Exact Mass354.17
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
SMILESCCCCCS(=O)(=O)CC(=O)N1CCC(CNCC)CC1.Cl
InChIInChI=1S/C15H30N2O3S.ClH/c1-3-5-6-11-21(19,20)13-15(18)17-9-7-14(8-10-17)12-16-4-2;/h14,16H,3-13H2,1-2H3;1H
InChIKeyGMLCDLLPLIVEQU-UHFFFAOYSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 119645502
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide;hydrochloride
CID 119648333
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-methoxyethanone;hydrochloride
CID 119645863
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone
CID 102559116
2-(4-chlorophenyl)sulfonyl-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119648007
N-[(1-butylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878962
N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide
CID 54197067
5-[4-(ethylaminomethyl)piperidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119647811
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119646474
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
1-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1,3-thiazolidin-3-yl]pentan-1-one;hydrochloride
CID 119647278

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride (CID 119645088) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride is CCCCCS(=O)(=O)CC(=O)N1CCC(CNCC)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The InChIKey is GMLCDLLPLIVEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S.ClH/c1-3-5-6-11-21(19,20)13-15(18)17-9-7-14(8-10-17)12-16-4-2;/h14,16H,3-13H2,1-2H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride has a molecular weight of 354.94 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride is sourced from PubChem (CID 119645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).