3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one

C17H26NO2+ — CID 3609295

IUPAC3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1
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/p+1
InChIKeySTHAHFPLLHRRRO-UHFFFAOYSA-O
MW276.40 g/mol
LogP2.12
Rot. Bonds7

About 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one

3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one (PubChem CID 3609295) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
PubChem CID3609295
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1
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/p+1
InChIKeySTHAHFPLLHRRRO-UHFFFAOYSA-O
XLogP2.12
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 44663108
2-cyclohexyl-1-(4-propoxyphenyl)ethanone
CID 12505088
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one (CID 3609295) is 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one is CCCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1.
What is the InChIKey of 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one?
The InChIKey is STHAHFPLLHRRRO-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one?
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one has a molecular weight of 276.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 3609295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).