4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C18H28Cl2N2OS — CID 119644684

IUPAC4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C18H27ClN2OS.ClH/c1-2-20-14-15-9-11-21(12-10-15)18(22)4-3-13-23-17-7-5-16(19)6-8-17;/h5-8,15,20H,2-4,9-14H2,1H3;1H
InChIKeyWYEPBULBWJVCLZ-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.48
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119644684) has the molecular formula C18H28Cl2N2OS and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119644684
Molecular FormulaC18H28Cl2N2OS
Molecular Weight391.41 g/mol
Exact Mass390.13
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C18H27ClN2OS.ClH/c1-2-20-14-15-9-11-21(12-10-15)18(22)4-3-13-23-17-7-5-16(19)6-8-17;/h5-8,15,20H,2-4,9-14H2,1H3;1H
InChIKeyWYEPBULBWJVCLZ-UHFFFAOYSA-N
XLogP4.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
CID 24575407

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119644684) is 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CCNCC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is WYEPBULBWJVCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2OS.ClH/c1-2-20-14-15-9-11-21(12-10-15)18(22)4-3-13-23-17-7-5-16(19)6-8-17;/h5-8,15,20H,2-4,9-14H2,1H3;1H.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 391.41 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119644684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).