1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C17H25NO — CID 93026208

IUPAC1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2[C@H](C)CCC[C@H]2C)cc1C
InChIInChI=1S/C17H25NO/c1-12-8-9-16(10-13(12)2)17(19)11-18-14(3)6-5-7-15(18)4/h8-10,14-15H,5-7,11H2,1-4H3/t14-,15-/m1/s1
InChIKeyZMHVJSNGYVFZEL-HUUCEWRRSA-N
MW259.39 g/mol
LogP3.75
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 93026208) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID93026208
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)CN2[C@H](C)CCC[C@H]2C)cc1C
InChIInChI=1S/C17H25NO/c1-12-8-9-16(10-13(12)2)17(19)11-18-14(3)6-5-7-15(18)4/h8-10,14-15H,5-7,11H2,1-4H3/t14-,15-/m1/s1
InChIKeyZMHVJSNGYVFZEL-HUUCEWRRSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dimethylpiperidin-1-yl)-1-(4-propylphenyl)ethanone
CID 43219533
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-(4-ethoxyphenyl)ethanone
CID 104967905
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112748138
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782
2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
5,5-dicyclopropyl-3-[2-(3,4-dimethylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60619140
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 2418966
1-(3,4-dimethylphenyl)-2-[methyl-(3-methylcyclohexyl)amino]ethanone
CID 61445964
1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82016086
2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 63164662
1-(2,5-dichlorothiophen-3-yl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104967877

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 93026208) is 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is Cc1ccc(C(=O)CN2[C@H](C)CCC[C@H]2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is ZMHVJSNGYVFZEL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO/c1-12-8-9-16(10-13(12)2)17(19)11-18-14(3)6-5-7-15(18)4/h8-10,14-15H,5-7,11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 259.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 93026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).