N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide

C18H19FN4O — CID 142976352

IUPACN'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(\N=C(/C)N)C(=C(/N)c1ccc(F)cc1)/N1C=COC1=C
InChIInChI=1S/C18H19FN4O/c1-4-5-16(22-12(2)20)18(23-10-11-24-13(23)3)17(21)14-6-8-15(19)9-7-14/h4-11H,1,3,21H2,2H3,(H2,20,22)/b16-5-,18-17-
InChIKeyHYOHRWRNCVKAKU-XEGYRSSDSA-N
MW326.38 g/mol
LogP3.17
Rot. Bonds5

About N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide

N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide (PubChem CID 142976352) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide
PubChem CID142976352
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC NameN'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide
SMILESC=C/C=C(\N=C(/C)N)C(=C(/N)c1ccc(F)cc1)/N1C=COC1=C
InChIInChI=1S/C18H19FN4O/c1-4-5-16(22-12(2)20)18(23-10-11-24-13(23)3)17(21)14-6-8-15(19)9-7-14/h4-11H,1,3,21H2,2H3,(H2,20,22)/b16-5-,18-17-
InChIKeyHYOHRWRNCVKAKU-XEGYRSSDSA-N
XLogP3.17
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.17
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 70831840
CID 88884998
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CID 89011069
CID 89011069
CID 89011106
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CID 89011151
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CID 132236963
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CID 166824434
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CID 173466642

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide?
The IUPAC name of N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide (CID 142976352) is N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide.
What is the SMILES notation for N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide?
The canonical SMILES for N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide is C=C/C=C(\N=C(/C)N)C(=C(/N)c1ccc(F)cc1)/N1C=COC1=C.
What is the InChIKey of N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide?
The InChIKey is HYOHRWRNCVKAKU-XEGYRSSDSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-4-5-16(22-12(2)20)18(23-10-11-24-13(23)3)17(21)14-6-8-15(19)9-7-14/h4-11H,1,3,21H2,2H3,(H2,20,22)/b16-5-,18-17-.
What are the key properties of N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide?
N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide has a molecular weight of 326.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z,3Z)-1-amino-1-(4-fluorophenyl)-2-(2-methylidene-1,3-oxazol-3-yl)hexa-1,3,5-trien-3-yl]ethanimidamide is sourced from PubChem (CID 142976352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).