1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride

C17H27ClN2O2S — CID 119594432

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
SMILESCCOc1ccc(SCC(=O)N2CCCC(C(C)N)C2)cc1.Cl
InChIInChI=1S/C17H26N2O2S.ClH/c1-3-21-15-6-8-16(9-7-15)22-12-17(20)19-10-4-5-14(11-19)13(2)18;/h6-9,13-14H,3-5,10-12,18H2,1-2H3;1H
InChIKeyXYGKIYPYYIPKRY-UHFFFAOYSA-N
MW358.94 g/mol
LogP3.18
Rot. Bonds6

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride (PubChem CID 119594432) has the molecular formula C17H27ClN2O2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
PubChem CID119594432
Molecular FormulaC17H27ClN2O2S
Molecular Weight358.94 g/mol
Exact Mass358.15
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
SMILESCCOc1ccc(SCC(=O)N2CCCC(C(C)N)C2)cc1.Cl
InChIInChI=1S/C17H26N2O2S.ClH/c1-3-21-15-6-8-16(9-7-15)22-12-17(20)19-10-4-5-14(11-19)13(2)18;/h6-9,13-14H,3-5,10-12,18H2,1-2H3;1H
InChIKeyXYGKIYPYYIPKRY-UHFFFAOYSA-N
XLogP3.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119594046
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 119593716
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119596081

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride (CID 119594432) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride is CCOc1ccc(SCC(=O)N2CCCC(C(C)N)C2)cc1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
The InChIKey is XYGKIYPYYIPKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.ClH/c1-3-21-15-6-8-16(9-7-15)22-12-17(20)19-10-4-5-14(11-19)13(2)18;/h6-9,13-14H,3-5,10-12,18H2,1-2H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119594432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).