(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one

C17H26N2O — CID 104984439

IUPAC(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
SMILESCC1(C)CCCN(C(=O)[C@@H](N)CCc2ccccc2)C1
InChIInChI=1S/C17H26N2O/c1-17(2)11-6-12-19(13-17)16(20)15(18)10-9-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13,18H2,1-2H3/t15-/m0/s1
InChIKeyXCFHPBHPYUTCMU-HNNXBMFYSA-N
MW274.41 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one

(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one (PubChem CID 104984439) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
PubChem CID104984439
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
SMILESCC1(C)CCCN(C(=O)[C@@H](N)CCc2ccccc2)C1
InChIInChI=1S/C17H26N2O/c1-17(2)11-6-12-19(13-17)16(20)15(18)10-9-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13,18H2,1-2H3/t15-/m0/s1
InChIKeyXCFHPBHPYUTCMU-HNNXBMFYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295543
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-4-phenylbutan-1-one
CID 104983964
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
CID 119339757
4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888793
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
2-amino-1-(3-methyl-3-phenylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 102560456
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 104984443
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one (CID 104984439) is (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one is CC1(C)CCCN(C(=O)[C@@H](N)CCc2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one?
The InChIKey is XCFHPBHPYUTCMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2)11-6-12-19(13-17)16(20)15(18)10-9-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13,18H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one?
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 104984439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).