1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one

C18H25NO2 — CID 114509760

IUPAC1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one
SMILESCCC1CN(C(C)C(=O)c2ccc(C)c(C)c2)CCC1=O
InChIInChI=1S/C18H25NO2/c1-5-15-11-19(9-8-17(15)20)14(4)18(21)16-7-6-12(2)13(3)10-16/h6-7,10,14-15H,5,8-9,11H2,1-4H3
InChIKeyQNERAZGOMIJLNW-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.18
Rot. Bonds4

About 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one

1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one (PubChem CID 114509760) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one
PubChem CID114509760
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one
SMILESCCC1CN(C(C)C(=O)c2ccc(C)c(C)c2)CCC1=O
InChIInChI=1S/C18H25NO2/c1-5-15-11-19(9-8-17(15)20)14(4)18(21)16-7-6-12(2)13(3)10-16/h6-7,10,14-15H,5,8-9,11H2,1-4H3
InChIKeyQNERAZGOMIJLNW-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81204175
1-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 43227858
(3,4-dimethylphenyl)-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]methanone
CID 114509270
1-(4-chlorophenyl)-2-(4-ethylpiperidin-1-yl)propan-1-one
CID 61421542
1-(3,4-dimethylphenyl)-2-(2,2-dimethylpyrrolidin-1-yl)propan-1-one
CID 55163489
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 82752901
1-(4-bromo-3-methylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82264459
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
1-(3-chlorophenyl)-2-(2-ethylmorpholin-4-yl)propan-1-one
CID 43796552
1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
CID 107767829
1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 6430840

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one (CID 114509760) is 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one is CCC1CN(C(C)C(=O)c2ccc(C)c(C)c2)CCC1=O.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one?
The InChIKey is QNERAZGOMIJLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-15-11-19(9-8-17(15)20)14(4)18(21)16-7-6-12(2)13(3)10-16/h6-7,10,14-15H,5,8-9,11H2,1-4H3.
What are the key properties of 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one?
1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one has a molecular weight of 287.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-3-ethylpiperidin-4-one is sourced from PubChem (CID 114509760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).