N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C25H23BrN4O2 — CID 129439649

IUPACN-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN4O2/c1-30(2)22-14-10-18(11-15-22)16-23(28-24(31)20-6-4-3-5-7-20)25(32)29-27-17-19-8-12-21(26)13-9-19/h3-17H,1-2H3,(H,28,31)(H,29,32)/b23-16+,27-17?
InChIKeyNQXDHPUHJYXCDF-JJLMGMJGSA-N
MW491.39 g/mol
LogP4.44
Rot. Bonds7

About N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 129439649) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID129439649
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC NameN-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN4O2/c1-30(2)22-14-10-18(11-15-22)16-23(28-24(31)20-6-4-3-5-7-20)25(32)29-27-17-19-8-12-21(26)13-9-19/h3-17H,1-2H3,(H,28,31)(H,29,32)/b23-16+,27-17?
InChIKeyNQXDHPUHJYXCDF-JJLMGMJGSA-N
XLogP4.44
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 43907125
N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3249604
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43907074
N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648606
N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3943780
[3-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 43907124
N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4566603

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 129439649) is N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NQXDHPUHJYXCDF-JJLMGMJGSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c1-30(2)22-14-10-18(11-15-22)16-23(28-24(31)20-6-4-3-5-7-20)25(32)29-27-17-19-8-12-21(26)13-9-19/h3-17H,1-2H3,(H,28,31)(H,29,32)/b23-16+,27-17?.
What are the key properties of N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 491.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129439649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).