1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one

C17H25NO2 — CID 175675260

IUPAC1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)C[N+]2([O-])CCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18(20)11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyDQBFTRHDJURIPU-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.57
Rot. Bonds5

About 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one

1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one (PubChem CID 175675260) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one
PubChem CID175675260
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)C[N+]2([O-])CCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18(20)11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyDQBFTRHDJURIPU-UHFFFAOYSA-N
XLogP3.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 67426641
propan-2-yl 4-ethylbenzoate
CID 583760
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
CID 62784024
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
2-cyclobutyloxy-1-(4-ethylphenyl)propan-1-one
CID 62142171
2-(cyclopentylamino)-1-(4-ethylphenyl)propan-1-one
CID 82100230
2-cyclopropyl-1-(4-ethylphenyl)-2-hydroxyethanone
CID 103455896
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one (CID 175675260) is 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one is CCc1ccc(C(=O)C(C)C[N+]2([O-])CCCCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one?
The InChIKey is DQBFTRHDJURIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18(20)11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one?
1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-methyl-3-(1-oxidopiperidin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 175675260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).