ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one

C19H40N2O2S — CID 171800235

IUPACethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one
SMILESCC.CC(=O)CCN1CCC(OCC(C)CCN(C)C(C)S)CC1
InChIInChI=1S/C17H34N2O2S.C2H6/c1-14(5-9-18(4)16(3)22)13-21-17-7-11-19(12-8-17)10-6-15(2)20;1-2/h14,16-17,22H,5-13H2,1-4H3;1-2H3
InChIKeySHCMYBZQNIXRDF-UHFFFAOYSA-N
MW360.61 g/mol
LogP3.71
Rot. Bonds10

About ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one

ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one (PubChem CID 171800235) has the molecular formula C19H40N2O2S and a molecular weight of 360.61 g/mol. Its IUPAC name is ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Nameethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one
PubChem CID171800235
Molecular FormulaC19H40N2O2S
Molecular Weight360.61 g/mol
Exact Mass360.28
IUPAC Nameethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one
SMILESCC.CC(=O)CCN1CCC(OCC(C)CCN(C)C(C)S)CC1
InChIInChI=1S/C17H34N2O2S.C2H6/c1-14(5-9-18(4)16(3)22)13-21-17-7-11-19(12-8-17)10-6-15(2)20;1-2/h14,16-17,22H,5-13H2,1-4H3;1-2H3
InChIKeySHCMYBZQNIXRDF-UHFFFAOYSA-N
XLogP3.71
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one?
The IUPAC name of ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one (CID 171800235) is ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one.
What is the SMILES notation for ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one?
The canonical SMILES for ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one is CC.CC(=O)CCN1CCC(OCC(C)CCN(C)C(C)S)CC1.
What is the InChIKey of ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one?
The InChIKey is SHCMYBZQNIXRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2S.C2H6/c1-14(5-9-18(4)16(3)22)13-21-17-7-11-19(12-8-17)10-6-15(2)20;1-2/h14,16-17,22H,5-13H2,1-4H3;1-2H3.
What are the key properties of ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one?
ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one has a molecular weight of 360.61 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 171800235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).