2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone

C17H26N2O2S — CID 119396535

IUPAC2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCCC(CNC)C2)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-21-15-6-8-16(9-7-15)22-13-17(20)19-10-4-5-14(12-19)11-18-2/h6-9,14,18H,3-5,10-13H2,1-2H3
InChIKeyIUIRKLHELMXNCM-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.64
Rot. Bonds7

About 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone

2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone (PubChem CID 119396535) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
PubChem CID119396535
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCCC(CNC)C2)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-21-15-6-8-16(9-7-15)22-13-17(20)19-10-4-5-14(12-19)11-18-2/h6-9,14,18H,3-5,10-13H2,1-2H3
InChIKeyIUIRKLHELMXNCM-UHFFFAOYSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119594432
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
3-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395321
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119395608
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]benzamide;hydrochloride
CID 119396958
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone (CID 119396535) is 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone is CCOc1ccc(SCC(=O)N2CCCC(CNC)C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
The InChIKey is IUIRKLHELMXNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-21-15-6-8-16(9-7-15)22-13-17(20)19-10-4-5-14(12-19)11-18-2/h6-9,14,18H,3-5,10-13H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone has a molecular weight of 322.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 119396535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).