N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide

C19H20FN3O2 — CID 4662875

IUPACN-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
SMILESCCc1ccccc1NC(=O)CC(C)=NNC(=O)c1cccc(F)c1
InChIInChI=1S/C19H20FN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyAKBWXSDACQPODT-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.52
Rot. Bonds6

About N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide

N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide (PubChem CID 4662875) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
PubChem CID4662875
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC NameN-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
SMILESCCc1ccccc1NC(=O)CC(C)=NNC(=O)c1cccc(F)c1
InChIInChI=1S/C19H20FN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,23,25)
InChIKeyAKBWXSDACQPODT-UHFFFAOYSA-N
XLogP3.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.52
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

N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3916438
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371304
(3Z)-3-(acetylhydrazinylidene)-N-(2-ethylphenyl)butanamide
CID 5371000
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499
N-(2-ethylphenyl)-3-[(2-methoxyacetyl)hydrazinylidene]butanamide
CID 542528
3-chloro-N-[(Z)-[4-(2,3-dimethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6281932
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 126458051
(2E)-2-[(3-fluorobenzoyl)hydrazinylidene]propanoic acid
CID 102524209
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide?
The IUPAC name of N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide (CID 4662875) is N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide?
The canonical SMILES for N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide is CCc1ccccc1NC(=O)CC(C)=NNC(=O)c1cccc(F)c1.
What is the InChIKey of N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide?
The InChIKey is AKBWXSDACQPODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-3-14-7-4-5-10-17(14)21-18(24)11-13(2)22-23-19(25)15-8-6-9-16(20)12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)(H,23,25).
What are the key properties of N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide?
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide has a molecular weight of 341.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide is sourced from PubChem (CID 4662875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).