5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one

C16H21BrN2O — CID 64654323

IUPAC5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one
SMILESCN1CC(NC2CC(c3ccc(Br)cc3)C2)CCC1=O
InChIInChI=1S/C16H21BrN2O/c1-19-10-14(6-7-16(19)20)18-15-8-12(9-15)11-2-4-13(17)5-3-11/h2-5,12,14-15,18H,6-10H2,1H3
InChIKeyQOHUUEXLEMWJKW-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.91
Rot. Bonds3

About 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one

5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one (PubChem CID 64654323) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one
PubChem CID64654323
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one
SMILESCN1CC(NC2CC(c3ccc(Br)cc3)C2)CCC1=O
InChIInChI=1S/C16H21BrN2O/c1-19-10-14(6-7-16(19)20)18-15-8-12(9-15)11-2-4-13(17)5-3-11/h2-5,12,14-15,18H,6-10H2,1H3
InChIKeyQOHUUEXLEMWJKW-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895802
(2S,3S)-2-amino-3-(4-bromophenyl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 10087948
N-[(1R)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800130
2,2-Bis-(4-bromo-phenyl)-N-[3-(2,6-dimethyl-piperidin-1-yl)-propyl]-acetamide
CID 10436754
3-(4-bromophenyl)-N-(2-fluoroethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 44396092
(2S)-N-[(3S)-1-[2-(4-bromophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 57394212
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57397726
[(1S)-2-(4-bromophenyl)cyclopropyl]-(4-cyclobutylpiperazin-1-yl)methanone
CID 57618984
[(1R)-2-(4-bromophenyl)cyclopropyl]-(4-cyclobutylpiperazin-1-yl)methanone
CID 57619003
[2-(3-Bromophenyl)cyclopropyl]-(4-cyclobutylpiperazin-1-yl)methanone
CID 66686401
N-[1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 2918642
(3S,6S)-4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3,6-diisobutyl-piperazin-2-one
CID 76332507

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one (CID 64654323) is 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one is CN1CC(NC2CC(c3ccc(Br)cc3)C2)CCC1=O.
What is the InChIKey of 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one?
The InChIKey is QOHUUEXLEMWJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-19-10-14(6-7-16(19)20)18-15-8-12(9-15)11-2-4-13(17)5-3-11/h2-5,12,14-15,18H,6-10H2,1H3.
What are the key properties of 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one?
5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one has a molecular weight of 337.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-bromophenyl)cyclobutyl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 64654323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).