[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate

C17H16FN3O3 — CID 100802202

IUPAC[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate
SMILESCC(=O)Nc1ccc(C/C(N)=N\OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O3/c1-11(22)20-15-8-2-12(3-9-15)10-16(19)21-24-17(23)13-4-6-14(18)7-5-13/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)
InChIKeyZUJJDGUNRLURMH-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.46
Rot. Bonds5

About [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate

[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate (PubChem CID 100802202) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate
PubChem CID100802202
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate
SMILESCC(=O)Nc1ccc(C/C(N)=N\OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O3/c1-11(22)20-15-8-2-12(3-9-15)10-16(19)21-24-17(23)13-4-6-14(18)7-5-13/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)
InChIKeyZUJJDGUNRLURMH-UHFFFAOYSA-N
XLogP2.46
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-methylbenzoate
CID 133221301
methyl 4-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999943
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 4-methoxybenzoate
CID 6279155
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
[(Z)-(1,3-diamino-3-oxopropylidene)amino] 4-ethylbenzoate
CID 98042086
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
N-[6-(4-acetamidoanilino)pyridazin-3-yl]-2-(4-fluorophenyl)acetamide
CID 113049292
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 32915458
N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]acetamide
CID 112983436
(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate
CID 7957966
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate?
The IUPAC name of [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate (CID 100802202) is [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate.
What is the SMILES notation for [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate?
The canonical SMILES for [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate is CC(=O)Nc1ccc(C/C(N)=N\OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate?
The InChIKey is ZUJJDGUNRLURMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-11(22)20-15-8-2-12(3-9-15)10-16(19)21-24-17(23)13-4-6-14(18)7-5-13/h2-9H,10H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate?
[(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate has a molecular weight of 329.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-acetamidophenyl)-1-aminoethylidene]amino] 4-fluorobenzoate is sourced from PubChem (CID 100802202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).