(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

C21H22BrFN2O2 — CID 18289148

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H22BrFN2O2/c22-19-6-7-20(23)18(13-19)5-8-21(26)24-14-16-1-3-17(4-2-16)15-25-9-11-27-12-10-25/h1-8,13H,9-12,14-15H2,(H,24,26)/b8-5+
InChIKeyBKHRZNWZFOTORA-VMPITWQZSA-N
MW433.32 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 18289148) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID18289148
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H22BrFN2O2/c22-19-6-7-20(23)18(13-19)5-8-21(26)24-14-16-1-3-17(4-2-16)15-25-9-11-27-12-10-25/h1-8,13H,9-12,14-15H2,(H,24,26)/b8-5+
InChIKeyBKHRZNWZFOTORA-VMPITWQZSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 53.75
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

(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 78877006
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37152698
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
5-bromo-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 78868141
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
5-bromo-2-fluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8545995
1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 7977670
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
5-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 29475175
(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 58633339

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 18289148) is (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is BKHRZNWZFOTORA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c22-19-6-7-20(23)18(13-19)5-8-21(26)24-14-16-1-3-17(4-2-16)15-25-9-11-27-12-10-25/h1-8,13H,9-12,14-15H2,(H,24,26)/b8-5+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 433.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 18289148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).