1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone

C17H26NO2+ — CID 7394871

IUPAC1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCCC[NH+]2CCC[C@@H](C)C2)c1
InChIInChI=1S/C17H25NO2/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3/p+1/t14-/m1/s1
InChIKeyBISMXCWBLKDMJP-CQSZACIVSA-O
MW276.40 g/mol
LogP1.97
Rot. Bonds6

About 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone

1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone (PubChem CID 7394871) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
PubChem CID7394871
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCCC[NH+]2CCC[C@@H](C)C2)c1
InChIInChI=1S/C17H25NO2/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3/p+1/t14-/m1/s1
InChIKeyBISMXCWBLKDMJP-CQSZACIVSA-O
XLogP1.97
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
4-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379337
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
CID 2994155
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394006
1-(3-henicosoxyphenyl)ethanone
CID 23127401
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone (CID 7394871) is 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone is CC(=O)c1cccc(OCCC[NH+]2CCC[C@@H](C)C2)c1.
What is the InChIKey of 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
The InChIKey is BISMXCWBLKDMJP-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25NO2/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone has a molecular weight of 276.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 7394871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).