1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one

C21H33NO3S — CID 155949246

IUPAC1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one
SMILESCC(C)CCC1CCN(C(=O)C(CCS(C)(=O)=O)c2ccccc2)CC1
InChIInChI=1S/C21H33NO3S/c1-17(2)9-10-18-11-14-22(15-12-18)21(23)20(13-16-26(3,24)25)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3
InChIKeyAOTDYINRMMVINO-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.88
Rot. Bonds8

About 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one

1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one (PubChem CID 155949246) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one
PubChem CID155949246
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Name1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one
SMILESCC(C)CCC1CCN(C(=O)C(CCS(C)(=O)=O)c2ccccc2)CC1
InChIInChI=1S/C21H33NO3S/c1-17(2)9-10-18-11-14-22(15-12-18)21(23)20(13-16-26(3,24)25)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3
InChIKeyAOTDYINRMMVINO-UHFFFAOYSA-N
XLogP3.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
1-(2-phenylpentanoyl)piperidine-4-carboxylic acid
CID 75416877
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
1-[4-(methylamino)piperidin-1-yl]-2-phenylpentan-1-one
CID 119560444
1-[4-(hydroxymethyl)piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 109380455
2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63979773
2-methyl-3-(methylamino)-1-[4-(3-methylbutyl)piperidin-1-yl]propan-1-one
CID 119822280
4-(2-phenylpentanoyl)piperazine-1-sulfonamide
CID 56786878
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
2-chloro-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63972711
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
3-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 114797349

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one (CID 155949246) is 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one is CC(C)CCC1CCN(C(=O)C(CCS(C)(=O)=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one?
The InChIKey is AOTDYINRMMVINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-17(2)9-10-18-11-14-22(15-12-18)21(23)20(13-16-26(3,24)25)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3.
What are the key properties of 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one?
1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one has a molecular weight of 379.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one is sourced from PubChem (CID 155949246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).