4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide

C23H22FN3O2 — CID 3537718

IUPAC4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1cccc2ccccc12
InChIInChI=1S/C23H22FN3O2/c1-15(2)21(26-22(28)17-10-12-19(24)13-11-17)23(29)27-25-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-15,21H,1-2H3,(H,26,28)(H,27,29)
InChIKeyMFFVXVFCBCTRRN-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.88
Rot. Bonds6

About 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 3537718) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID3537718
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1cccc2ccccc12
InChIInChI=1S/C23H22FN3O2/c1-15(2)21(26-22(28)17-10-12-19(24)13-11-17)23(29)27-25-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-15,21H,1-2H3,(H,26,28)(H,27,29)
InChIKeyMFFVXVFCBCTRRN-UHFFFAOYSA-N
XLogP3.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098
4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
2-chloro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3411659
4-fluoro-N-[3-methyl-1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3884318
N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5397614
N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4312396
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
4-chloro-N-[1-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367370
4-hydroxy-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 5406601
2-bromo-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 5046667
N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3272981
4-chloro-N-[1-[(2Z)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6071444

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 3537718) is 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1cccc2ccccc12.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is MFFVXVFCBCTRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-15(2)21(26-22(28)17-10-12-19(24)13-11-17)23(29)27-25-14-18-8-5-7-16-6-3-4-9-20(16)18/h3-15,21H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3537718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).