5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C21H25BrN2O2 — CID 58043399

IUPAC5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccc(Br)cc2)C2CCCCC2)=N/O)ccc1=O
InChIInChI=1S/C21H25BrN2O2/c1-24-14-17(9-12-21(24)25)20(23-26)13-19(15-5-3-2-4-6-15)16-7-10-18(22)11-8-16/h7-12,14-15,19,26H,2-6,13H2,1H3/b23-20+
InChIKeyDGHFNVJMGSMRQY-BSYVCWPDSA-N
MW417.35 g/mol
LogP5.08
Rot. Bonds5

About 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043399) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043399
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccc(Br)cc2)C2CCCCC2)=N/O)ccc1=O
InChIInChI=1S/C21H25BrN2O2/c1-24-14-17(9-12-21(24)25)20(23-26)13-19(15-5-3-2-4-6-15)16-7-10-18(22)11-8-16/h7-12,14-15,19,26H,2-6,13H2,1H3/b23-20+
InChIKeyDGHFNVJMGSMRQY-BSYVCWPDSA-N
XLogP5.08
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661032
5-[C-[2-(4-bromophenyl)pentyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671583
5-[3-(4-bromophenyl)-3-cyclobutyl-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123320145
5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043258
5-[C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671418
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431
4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
CID 90339571
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283
1-bromo-4-(2-bromo-1-cyclohexylethyl)benzene
CID 82946371
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043399) is 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2ccc(Br)cc2)C2CCCCC2)=N/O)ccc1=O.
What is the InChIKey of 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is DGHFNVJMGSMRQY-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-24-14-17(9-12-21(24)25)20(23-26)13-19(15-5-3-2-4-6-15)16-7-10-18(22)11-8-16/h7-12,14-15,19,26H,2-6,13H2,1H3/b23-20+.
What are the key properties of 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 417.35 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).