2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

C16H35Cl2N3OS — CID 119645558

IUPAC2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)CSCCN(CC)CC)CC1.Cl.Cl
InChIInChI=1S/C16H33N3OS.2ClH/c1-4-17-13-15-7-9-19(10-8-15)16(20)14-21-12-11-18(5-2)6-3;;/h15,17H,4-14H2,1-3H3;2*1H
InChIKeyQGTPBVGCNGQCOT-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.75
Rot. Bonds10

About 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119645558) has the molecular formula C16H35Cl2N3OS and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119645558
Molecular FormulaC16H35Cl2N3OS
Molecular Weight388.45 g/mol
Exact Mass387.19
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)CSCCN(CC)CC)CC1.Cl.Cl
InChIInChI=1S/C16H33N3OS.2ClH/c1-4-17-13-15-7-9-19(10-8-15)16(20)14-21-12-11-18(5-2)6-3;;/h15,17H,4-14H2,1-3H3;2*1H
InChIKeyQGTPBVGCNGQCOT-UHFFFAOYSA-N
XLogP2.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.75
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-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 119423246
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119622854
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-methoxyethanone;hydrochloride
CID 119645863
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487
2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119543010
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119646474
1-(4-aminopiperidin-1-yl)-2-propylsulfanylethanone;hydrochloride
CID 119374422
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112701498
3-cyclopentyl-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 80551568
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119594069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (CID 119645558) is 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is CCNCC1CCN(C(=O)CSCCN(CC)CC)CC1.Cl.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is QGTPBVGCNGQCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3OS.2ClH/c1-4-17-13-15-7-9-19(10-8-15)16(20)14-21-12-11-18(5-2)6-3;;/h15,17H,4-14H2,1-3H3;2*1H.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 388.45 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119645558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).