(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one

C19H29NO2 — CID 94018895

IUPAC(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCCC(C)(C)C2)c1
InChIInChI=1S/C19H29NO2/c1-13-10-14(2)15(3)17(11-13)22-16(4)18(21)20-9-7-8-19(5,6)12-20/h10-11,16H,7-9,12H2,1-6H3/t16-/m0/s1
InChIKeyLWSRLJUBYLLQDJ-INIZCTEOSA-N
MW303.45 g/mol
LogP4.03
Rot. Bonds3

About (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one

(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one (PubChem CID 94018895) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
PubChem CID94018895
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCCC(C)(C)C2)c1
InChIInChI=1S/C19H29NO2/c1-13-10-14(2)15(3)17(11-13)22-16(4)18(21)20-9-7-8-19(5,6)12-20/h10-11,16H,7-9,12H2,1-6H3/t16-/m0/s1
InChIKeyLWSRLJUBYLLQDJ-INIZCTEOSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94018896
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
methyl 1-[2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 46769392
ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 93486703
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 43876213
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one (CID 94018895) is (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one is Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N2CCCC(C)(C)C2)c1.
What is the InChIKey of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
The InChIKey is LWSRLJUBYLLQDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13-10-14(2)15(3)17(11-13)22-16(4)18(21)20-9-7-8-19(5,6)12-20/h10-11,16H,7-9,12H2,1-6H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one?
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one has a molecular weight of 303.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one is sourced from PubChem (CID 94018895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).