(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one

C18H27NO2 — CID 92676689

IUPAC(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
SMILESCC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C18H27NO2/c1-5-16(18(20)19-10-6-7-14(3)12-19)21-17-11-13(2)8-9-15(17)4/h8-9,11,14,16H,5-7,10,12H2,1-4H3/t14-,16+/m0/s1
InChIKeyXEOZATYRTSGXIK-GOEBONIOSA-N
MW289.42 g/mol
LogP3.72
Rot. Bonds4

About (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one

(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one (PubChem CID 92676689) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
PubChem CID92676689
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
SMILESCC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C18H27NO2/c1-5-16(18(20)19-10-6-7-14(3)12-19)21-17-11-13(2)8-9-15(17)4/h8-9,11,14,16H,5-7,10,12H2,1-4H3/t14-,16+/m0/s1
InChIKeyXEOZATYRTSGXIK-GOEBONIOSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-(2,5-dimethylphenoxy)butanoyl]piperidine-4-carboxamide
CID 92682966
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044052
(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 28579047
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 43905979
1-(3-aminopiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 119380669
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 38016294
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2,5-dimethylphenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 43909683
2-(2-methylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 136561532
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,5-dimethylphenoxy)butan-1-one
CID 92672498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one (CID 92676689) is (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one is CC[C@@H](Oc1cc(C)ccc1C)C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
The InChIKey is XEOZATYRTSGXIK-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-16(18(20)19-10-6-7-14(3)12-19)21-17-11-13(2)8-9-15(17)4/h8-9,11,14,16H,5-7,10,12H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 92676689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).