N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C21H22FN3O2 — CID 6786963

IUPACN-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NN=CC=Cc1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-15(2)19(24-20(26)17-12-6-7-13-18(17)22)21(27)25-23-14-8-11-16-9-4-3-5-10-16/h3-15,19H,1-2H3,(H,24,26)(H,25,27)
InChIKeyFHMFGKYBYYCPEU-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.40
Rot. Bonds7

About N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 6786963) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID6786963
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NN=CC=Cc1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-15(2)19(24-20(26)17-12-6-7-13-18(17)22)21(27)25-23-14-8-11-16-9-4-3-5-10-16/h3-15,19H,1-2H3,(H,24,26)(H,25,27)
InChIKeyFHMFGKYBYYCPEU-UHFFFAOYSA-N
XLogP3.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.40
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

2-fluoro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3563582
N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3954479
N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135614865
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4032648
4-chloro-N-[1-(2-cinnamylidenehydrazinyl)-4-methyl-1-oxopentan-2-yl]benzamide
CID 4653495
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
2-fluoro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3987068
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
1,3-bis(cinnamylideneamino)urea
CID 2823909

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 6786963) is N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)NN=CC=Cc1ccccc1.
What is the InChIKey of N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is FHMFGKYBYYCPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-15(2)19(24-20(26)17-12-6-7-13-18(17)22)21(27)25-23-14-8-11-16-9-4-3-5-10-16/h3-15,19H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 367.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 6786963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).