1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one

C19H29NO2S — CID 23723298

IUPAC1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1
InChIInChI=1S/C19H29NO2S/c1-23-14-10-18(22)20-13-6-12-19(15-20,16-21)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,21H,5-6,9-16H2,1H3
InChIKeyMQFXQEVMEXNAGO-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.36
Rot. Bonds8

About 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one

1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 23723298) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID23723298
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1
InChIInChI=1S/C19H29NO2S/c1-23-14-10-18(22)20-13-6-12-19(15-20,16-21)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,21H,5-6,9-16H2,1H3
InChIKeyMQFXQEVMEXNAGO-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 23723298) is 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is MQFXQEVMEXNAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-23-14-10-18(22)20-13-6-12-19(15-20,16-21)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,21H,5-6,9-16H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 335.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 23723298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).