3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one

C18H36N2OS — CID 165003526

IUPAC3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCCCCN(CCCC)CCSCCC(=O)N1CCCCC1
InChIInChI=1S/C18H36N2OS/c1-3-5-11-19(12-6-4-2)15-17-22-16-10-18(21)20-13-8-7-9-14-20/h3-17H2,1-2H3
InChIKeyMFPGTMYXPOOABN-UHFFFAOYSA-N
MW328.57 g/mol
LogP4.02
Rot. Bonds12

About 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one

3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 165003526) has the molecular formula C18H36N2OS and a molecular weight of 328.57 g/mol. Its IUPAC name is 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID165003526
Molecular FormulaC18H36N2OS
Molecular Weight328.57 g/mol
Exact Mass328.25
IUPAC Name3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCCCCN(CCCC)CCSCCC(=O)N1CCCCC1
InChIInChI=1S/C18H36N2OS/c1-3-5-11-19(12-6-4-2)15-17-22-16-10-18(21)20-13-8-7-9-14-20/h3-17H2,1-2H3
InChIKeyMFPGTMYXPOOABN-UHFFFAOYSA-N
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[butyl(ethyl)amino]ethanone
CID 86910796
2-[2-aminoethyl(butyl)amino]-1-piperidin-1-ylethanone
CID 63761864
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
N,N-bis(2-butylsulfanylethyl)butan-1-amine
CID 5071459
2-(3-oxo-3-pyrrolidin-1-ylpropyl)sulfanylacetamide
CID 60734306
N-butyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 113148243
6-(azepan-1-yl)-6-oxohexanamide;dodecane
CID 174982677
1-(azepan-1-yl)-3-(butylamino)propan-1-one
CID 109012440
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1-(3-butylsulfanylpropanoyl)piperidine-4-carbonitrile
CID 84584450

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one (CID 165003526) is 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one is CCCCN(CCCC)CCSCCC(=O)N1CCCCC1.
What is the InChIKey of 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is MFPGTMYXPOOABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2OS/c1-3-5-11-19(12-6-4-2)15-17-22-16-10-18(21)20-13-8-7-9-14-20/h3-17H2,1-2H3.
What are the key properties of 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one?
3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 328.57 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dibutylamino)ethylsulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 165003526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).