2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C18H18FN3O2 — CID 135614449

IUPAC2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CNc2ccc(F)cc2)c1O
InChIInChI=1S/C18H18FN3O2/c1-2-4-13-5-3-6-14(18(13)24)11-21-22-17(23)12-20-16-9-7-15(19)8-10-16/h2-3,5-11,20,24H,1,4,12H2,(H,22,23)/b21-11+
InChIKeyNUXXITUYZCLLSL-SRZZPIQSSA-N
MW327.36 g/mol
LogP2.82
Rot. Bonds7

About 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135614449) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID135614449
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CNc2ccc(F)cc2)c1O
InChIInChI=1S/C18H18FN3O2/c1-2-4-13-5-3-6-14(18(13)24)11-21-22-17(23)12-20-16-9-7-15(19)8-10-16/h2-3,5-11,20,24H,1,4,12H2,(H,22,23)/b21-11+
InChIKeyNUXXITUYZCLLSL-SRZZPIQSSA-N
XLogP2.82
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135614449) is 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CNc2ccc(F)cc2)c1O.
What is the InChIKey of 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is NUXXITUYZCLLSL-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-2-4-13-5-3-6-14(18(13)24)11-21-22-17(23)12-20-16-9-7-15(19)8-10-16/h2-3,5-11,20,24H,1,4,12H2,(H,22,23)/b21-11+.
What are the key properties of 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 327.36 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).