2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one

C17H26N2O3S — CID 102560456

IUPAC2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCC1(c2ccccc2)CCCN(C(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C17H26N2O3S/c1-17(14-7-4-3-5-8-14)10-6-11-19(13-17)16(20)15(18)9-12-23(2,21)22/h3-5,7-8,15H,6,9-13,18H2,1-2H3
InChIKeyNKZSNZZREJPWFD-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.33
Rot. Bonds5

About 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 102560456) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID102560456
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCC1(c2ccccc2)CCCN(C(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C17H26N2O3S/c1-17(14-7-4-3-5-8-14)10-6-11-19(13-17)16(20)15(18)9-12-23(2,21)22/h3-5,7-8,15H,6,9-13,18H2,1-2H3
InChIKeyNKZSNZZREJPWFD-UHFFFAOYSA-N
XLogP1.33
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120989835
2-methyl-3-(methylamino)-1-(3-methyl-3-phenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 119786972
(3S)-3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperidine
CID 96540288
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
[2-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-oxoethyl]urea
CID 97141328
(3S)-3-methyl-1-(3-methylsulfonylpropyl)-3-phenylpiperidine
CID 96540298
4-amino-3-methoxy-1-(3-methyl-3-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 120592389
2-amino-1-(3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295543
7-amino-1-(3-methyl-3-phenylpiperidin-1-yl)heptan-1-one
CID 119786941
(2S)-2-amino-1-(3,3-diphenylpiperidin-1-yl)propan-1-one;hydrochloride
CID 154900068
2-(cyclopropylmethylamino)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
CID 119786969
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one (CID 102560456) is 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one is CC1(c2ccccc2)CCCN(C(=O)C(N)CCS(C)(=O)=O)C1.
What is the InChIKey of 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is NKZSNZZREJPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(14-7-4-3-5-8-14)10-6-11-19(13-17)16(20)15(18)9-12-23(2,21)22/h3-5,7-8,15H,6,9-13,18H2,1-2H3.
What are the key properties of 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 338.47 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 102560456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).