3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide

C20H22FN3O2 — CID 4130260

IUPAC3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide
SMILESCC(=CC(=O)Nc1c(C)cc(C)cc1C)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H22FN3O2/c1-12-9-13(2)19(14(3)10-12)22-18(25)11-15(4)23-24-20(26)16-7-5-6-8-17(16)21/h5-11,23H,1-4H3,(H,22,25)(H,24,26)
InChIKeyHPBZSXVXKVTLCY-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.53
Rot. Bonds5

About 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide

3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide (PubChem CID 4130260) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide.

Molecular Properties

Compound Name3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide
PubChem CID4130260
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide
SMILESCC(=CC(=O)Nc1c(C)cc(C)cc1C)NNC(=O)c1ccccc1F
InChIInChI=1S/C20H22FN3O2/c1-12-9-13(2)19(14(3)10-12)22-18(25)11-15(4)23-24-20(26)16-7-5-6-8-17(16)21/h5-11,23H,1-4H3,(H,22,25)(H,24,26)
InChIKeyHPBZSXVXKVTLCY-UHFFFAOYSA-N
XLogP3.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyacetyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide
CID 3306998
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
N-(2,4-dimethylphenyl)-2-fluorobenzamide
CID 579639
N-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-2-fluorobenzamide
CID 112998255
2-fluoro-N-(4-hydroxy-2-methylphenyl)benzamide
CID 1234575
N'-(2,6-difluorophenyl)-N-(2,4,6-trimethylphenyl)oxamide
CID 108512223
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
1-(2-fluorobenzoyl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 17019069
N-(2-fluoro-4,6-dimethylphenyl)acetamide
CID 126993830
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
2-[[(E)-3-[2-(2-methylfuran-3-carbonyl)hydrazinyl]but-2-enoyl]amino]benzamide
CID 2276494

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide?
The IUPAC name of 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide (CID 4130260) is 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide.
What is the SMILES notation for 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide?
The canonical SMILES for 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide is CC(=CC(=O)Nc1c(C)cc(C)cc1C)NNC(=O)c1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide?
The InChIKey is HPBZSXVXKVTLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-12-9-13(2)19(14(3)10-12)22-18(25)11-15(4)23-24-20(26)16-7-5-6-8-17(16)21/h5-11,23H,1-4H3,(H,22,25)(H,24,26).
What are the key properties of 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide?
3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide has a molecular weight of 355.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorobenzoyl)hydrazinyl]-N-(2,4,6-trimethylphenyl)but-2-enamide is sourced from PubChem (CID 4130260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).