N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

C22H23BrN2O3 — CID 3002797

IUPACN-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H23BrN2O3/c1-28-18-13-7-6-12-17(18)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+
InChIKeyZJNCQJRXSYURBZ-FMQUCBEESA-N
MW443.34 g/mol
LogP4.20
Rot. Bonds5

About N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide

N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (PubChem CID 3002797) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
PubChem CID3002797
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC NameN-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C22H23BrN2O3/c1-28-18-13-7-6-12-17(18)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+
InChIKeyZJNCQJRXSYURBZ-FMQUCBEESA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-[(Z)-2-benzamido-1-bromo-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]-1-bromo-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 156597761
N-[2-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzamide
CID 69145494
N-[(Z)-1-chloro-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 56659821
1-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-3-(4-nitrophenyl)thiourea
CID 10098145
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]pyridine-4-carboxamide
CID 91023383
N-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3090292
N-[(Z)-3-(4-chlorophenyl)-1-oxo-1-pyrrolidin-1-ylbut-2-en-2-yl]benzamide
CID 171987181
N-[(Z)-1-chloro-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 56676967
2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 36866031
N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 142904535
2-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168435

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide (CID 3002797) is N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is COc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
The InChIKey is ZJNCQJRXSYURBZ-FMQUCBEESA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-28-18-13-7-6-12-17(18)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+.
What are the key properties of N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide?
N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide has a molecular weight of 443.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3002797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).