4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one

C18H27NO — CID 97356651

IUPAC4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(=O)CCCN1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C18H27NO/c1-14-8-4-5-11-17(14)18(20)12-7-13-19-15(2)9-6-10-16(19)3/h4-5,8,11,15-16H,6-7,9-10,12-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyPWXGXWMVQVIOIY-HZPDHXFCSA-N
MW273.42 g/mol
LogP4.22
Rot. Bonds5

About 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one

4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one (PubChem CID 97356651) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
PubChem CID97356651
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(=O)CCCN1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C18H27NO/c1-14-8-4-5-11-17(14)18(20)12-7-13-19-15(2)9-6-10-16(19)3/h4-5,8,11,15-16H,6-7,9-10,12-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyPWXGXWMVQVIOIY-HZPDHXFCSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
CID 82753538
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
3-(3-hydroxy-4-methylpiperidin-1-yl)-1-(2-methylphenyl)propan-1-one
CID 102966821
1-(2-methylphenyl)undecan-1-one
CID 63409592
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
1-(2-methylphenyl)nonan-1-one
CID 63409672
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentanoic acid
CID 28972400
5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylpentan-1-ol
CID 14810520

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one?
The IUPAC name of 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one (CID 97356651) is 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one?
The canonical SMILES for 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one is Cc1ccccc1C(=O)CCCN1[C@H](C)CCC[C@H]1C.
What is the InChIKey of 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one?
The InChIKey is PWXGXWMVQVIOIY-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-8-4-5-11-17(14)18(20)12-7-13-19-15(2)9-6-10-16(19)3/h4-5,8,11,15-16H,6-7,9-10,12-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one?
4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 97356651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).