N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C21H24FN3O4 — CID 55341774

IUPACN-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NNC(=O)COc2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H24FN3O4/c1-13(2)19(23-20(27)15-6-4-14(3)5-7-15)21(28)25-24-18(26)12-29-17-10-8-16(22)9-11-17/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyZZHFRWRTKKPQCY-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.11
Rot. Bonds7

About N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55341774) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55341774
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)NNC(=O)COc2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H24FN3O4/c1-13(2)19(23-20(27)15-6-4-14(3)5-7-15)21(28)25-24-18(26)12-29-17-10-8-16(22)9-11-17/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyZZHFRWRTKKPQCY-UHFFFAOYSA-N
XLogP2.11
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9323187
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9379100
4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18282748
(2S)-N'-[2-(4-fluorophenoxy)acetyl]-2-(4-methylphenyl)sulfanylpropanehydrazide
CID 9428457
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
2-[(4-methoxybenzoyl)amino]-N-[3-methyl-1-oxo-1-[2-(2-phenoxyacetyl)hydrazinyl]butan-2-yl]benzamide
CID 3123980
N-[1-[4-[2-(dimethylamino)-2-oxoethoxy]anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55587940
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632446
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 9406045
N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55942890

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55341774) is N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)NNC(=O)COc2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is ZZHFRWRTKKPQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-13(2)19(23-20(27)15-6-4-14(3)5-7-15)21(28)25-24-18(26)12-29-17-10-8-16(22)9-11-17/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 401.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55341774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).