N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C21H24FN3O3 — CID 3272981

IUPACN-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCCOc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H24FN3O3/c1-4-28-18-11-5-15(6-12-18)13-23-25-21(27)19(14(2)3)24-20(26)16-7-9-17(22)10-8-16/h5-14,19H,4H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFJOKSANVBVGUQS-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.13
Rot. Bonds8

About N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 3272981) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID3272981
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCCOc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H24FN3O3/c1-4-28-18-11-5-15(6-12-18)13-23-25-21(27)19(14(2)3)24-20(26)16-7-9-17(22)10-8-16/h5-14,19H,4H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFJOKSANVBVGUQS-UHFFFAOYSA-N
XLogP3.13
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.13
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

4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3339752
ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 4002353
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
methyl 2-[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3935206
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
methyl 2-[4-[[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4015620
N-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
4-methoxy-N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3300933
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
4-ethoxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135472605

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 3272981) is N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CCOc1ccc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is FJOKSANVBVGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-4-28-18-11-5-15(6-12-18)13-23-25-21(27)19(14(2)3)24-20(26)16-7-9-17(22)10-8-16/h5-14,19H,4H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 385.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 3272981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).