4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide

C26H26FN3O3 — CID 3884318

IUPAC4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C26H26FN3O3/c1-18(2)24(29-25(31)20-12-14-22(27)15-13-20)26(32)30-28-16-21-10-6-7-11-23(21)33-17-19-8-4-3-5-9-19/h3-16,18,24H,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyWCYDKCVIYRKWEV-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.31
Rot. Bonds9

About 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide (PubChem CID 3884318) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
PubChem CID3884318
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C26H26FN3O3/c1-18(2)24(29-25(31)20-12-14-22(27)15-13-20)26(32)30-28-16-21-10-6-7-11-23(21)33-17-19-8-4-3-5-9-19/h3-16,18,24H,17H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyWCYDKCVIYRKWEV-UHFFFAOYSA-N
XLogP4.31
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4312396
4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098
4-methoxy-N-[3-methyl-1-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3548746
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652
4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3537718
N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4559929
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3651840
4-methoxy-N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3300933
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
N-[(2-phenylmethoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4508943
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide (CID 3884318) is 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1ccccc1OCc1ccccc1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
The InChIKey is WCYDKCVIYRKWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-18(2)24(29-25(31)20-12-14-22(27)15-13-20)26(32)30-28-16-21-10-6-7-11-23(21)33-17-19-8-4-3-5-9-19/h3-16,18,24H,17H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 3884318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).