2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

C17H26Cl2N2OS — CID 119646487

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCCNCC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H25ClN2OS.ClH/c1-2-19-11-14-7-9-20(10-8-14)17(21)13-22-12-15-3-5-16(18)6-4-15;/h3-6,14,19H,2,7-13H2,1H3;1H
InChIKeyQXXSFFXBOBQKFH-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.84
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119646487) has the molecular formula C17H26Cl2N2OS and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119646487
Molecular FormulaC17H26Cl2N2OS
Molecular Weight377.38 g/mol
Exact Mass376.11
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCCNCC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H25ClN2OS.ClH/c1-2-19-11-14-7-9-20(10-8-14)17(21)13-22-12-15-3-5-16(18)6-4-15;/h3-6,14,19H,2,7-13H2,1H3;1H
InChIKeyQXXSFFXBOBQKFH-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-(4-chlorophenyl)sulfonyl-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119648007
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone;hydrochloride
CID 119261256
(2,5-dichlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551581
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (CID 119646487) is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is CCNCC1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is QXXSFFXBOBQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2OS.ClH/c1-2-19-11-14-7-9-20(10-8-14)17(21)13-22-12-15-3-5-16(18)6-4-15;/h3-6,14,19H,2,7-13H2,1H3;1H.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 377.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119646487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).