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

C14H31Cl2N3OS — CID 119423246

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
SMILESCCN(CC)CCSCC(=O)N1CCC(CN)CC1.Cl.Cl
InChIInChI=1S/C14H29N3OS.2ClH/c1-3-16(4-2)9-10-19-12-14(18)17-7-5-13(11-15)6-8-17;;/h13H,3-12,15H2,1-2H3;2*1H
InChIKeyZLEPKXLLNYXTKZ-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.10
Rot. Bonds8

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

1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride (PubChem CID 119423246) has the molecular formula C14H31Cl2N3OS and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
PubChem CID119423246
Molecular FormulaC14H31Cl2N3OS
Molecular Weight360.40 g/mol
Exact Mass359.16
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
SMILESCCN(CC)CCSCC(=O)N1CCC(CN)CC1.Cl.Cl
InChIInChI=1S/C14H29N3OS.2ClH/c1-3-16(4-2)9-10-19-12-14(18)17-7-5-13(11-15)6-8-17;;/h13H,3-12,15H2,1-2H3;2*1H
InChIKeyZLEPKXLLNYXTKZ-UHFFFAOYSA-N
XLogP2.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.10
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

2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119645558
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119622854
1-(4-aminopiperidin-1-yl)-2-propylsulfanylethanone;hydrochloride
CID 119374422
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119594069
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 120742801
1-[4-(aminomethyl)piperidin-1-yl]-2-hydroxyethanone
CID 68628787
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
1-[4-(diethylaminomethyl)piperidin-1-yl]propan-1-one
CID 60776234
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-[4-(aminomethyl)piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 103805372
1-[2-(3-aminopropylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 66218506

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride (CID 119423246) is 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride is CCN(CC)CCSCC(=O)N1CCC(CN)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride?
The InChIKey is ZLEPKXLLNYXTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS.2ClH/c1-3-16(4-2)9-10-19-12-14(18)17-7-5-13(11-15)6-8-17;;/h13H,3-12,15H2,1-2H3;2*1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride has a molecular weight of 360.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride is sourced from PubChem (CID 119423246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).