N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline

C17H15FN4O3 — CID 71482001

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline
SMILESCOc1ccc(-c2no[n+]([O-])c2C)cc1N/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H15FN4O3/c1-11-17(21-25-22(11)23)13-5-8-16(24-2)15(9-13)20-19-10-12-3-6-14(18)7-4-12/h3-10,20H,1-2H3/b19-10+
InChIKeyULQXBYUYRQLRPW-VXLYETTFSA-N
MW342.33 g/mol
LogP2.88
Rot. Bonds5

About N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline

N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline (PubChem CID 71482001) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline
PubChem CID71482001
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline
SMILESCOc1ccc(-c2no[n+]([O-])c2C)cc1N/N=C/c1ccc(F)cc1
InChIInChI=1S/C17H15FN4O3/c1-11-17(21-25-22(11)23)13-5-8-16(24-2)15(9-13)20-19-10-12-3-6-14(18)7-4-12/h3-10,20H,1-2H3/b19-10+
InChIKeyULQXBYUYRQLRPW-VXLYETTFSA-N
XLogP2.88
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-3-[2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)anilino]-1,3-thiazolidin-4-one
CID 71482294
5-[[(2,4-difluorophenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4654960
3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 122382997
4-fluoro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110506224
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]methanamine
CID 92658261
N-[(4-fluorophenyl)methylideneamino]-7-methoxy-2-methylquinolin-4-amine
CID 44537115
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
N-[(4-fluorophenyl)methylideneamino]-4-(4-methylphenyl)-6-phenylpyrimidin-2-amine
CID 2842311
4-fluoro-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]aniline
CID 9076506
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
5-fluoro-N-(4-fluorophenyl)-2-methoxyaniline
CID 82537214
5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxybenzamide
CID 6894279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline (CID 71482001) is N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline is COc1ccc(-c2no[n+]([O-])c2C)cc1N/N=C/c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline?
The InChIKey is ULQXBYUYRQLRPW-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-11-17(21-25-22(11)23)13-5-8-16(24-2)15(9-13)20-19-10-12-3-6-14(18)7-4-12/h3-10,20H,1-2H3/b19-10+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline?
N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline has a molecular weight of 342.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxy-5-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)aniline is sourced from PubChem (CID 71482001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).