3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one

C17H25NO2 — CID 71751784

IUPAC3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one
SMILES[2H]C1([2H])N(CCC(=O)c2ccc(OCCC)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C17H25NO2/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9H,2-5,10-14H2,1H3/i3D2,4D2,5D2,11D2,12D2
InChIKeySTHAHFPLLHRRRO-IFLFVAGMSA-N
MW285.45 g/mol
LogP3.53
Rot. Bonds7

About 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one

3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one (PubChem CID 71751784) has the molecular formula C17H25NO2 and a molecular weight of 285.45 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one
PubChem CID71751784
Molecular FormulaC17H25NO2
Molecular Weight285.45 g/mol
Exact Mass285.25
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one
SMILES[2H]C1([2H])N(CCC(=O)c2ccc(OCCC)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C17H25NO2/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9H,2-5,10-14H2,1H3/i3D2,4D2,5D2,11D2,12D2
InChIKeySTHAHFPLLHRRRO-IFLFVAGMSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one with MolForge

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Related Compounds

ethyl 4-[3-oxo-3-(4-propoxyphenyl)propyl]piperazine-1-carboxylate chloride
CID 53350564
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
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1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
2-tert-butylsulfanyl-1-(4-propoxyphenyl)ethanone
CID 65133875
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
CID 134985627

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one (CID 71751784) is 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one is [2H]C1([2H])N(CCC(=O)c2ccc(OCCC)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one?
The InChIKey is STHAHFPLLHRRRO-IFLFVAGMSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-14-20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9H,2-5,10-14H2,1H3/i3D2,4D2,5D2,11D2,12D2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one?
3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one has a molecular weight of 285.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 71751784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).