N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide

C21H20BrClN2O2 — CID 3002801

IUPACN-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20BrClN2O2/c22-18(15-7-3-1-4-8-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-9-11-17(23)12-10-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyVRONOCXVLACJGB-VHEBQXMUSA-N
MW447.76 g/mol
LogP4.85
Rot. Bonds4

About N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide

N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide (PubChem CID 3002801) has the molecular formula C21H20BrClN2O2 and a molecular weight of 447.76 g/mol. Its IUPAC name is N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide
PubChem CID3002801
Molecular FormulaC21H20BrClN2O2
Molecular Weight447.76 g/mol
Exact Mass446.04
IUPAC NameN-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide
SMILESO=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20BrClN2O2/c22-18(15-7-3-1-4-8-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-9-11-17(23)12-10-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKeyVRONOCXVLACJGB-VHEBQXMUSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide (CID 3002801) is N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide is O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide?
The InChIKey is VRONOCXVLACJGB-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H20BrClN2O2/c22-18(15-7-3-1-4-8-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-9-11-17(23)12-10-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+.
What are the key properties of N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide?
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide has a molecular weight of 447.76 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 3002801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).