N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

C25H24FN3O4 — CID 5137778

IUPACN-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(C=NNC(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C25H24FN3O4/c1-3-32-23-14-18(15-27-29-25(31)19-11-8-17(2)9-12-19)10-13-22(23)33-16-24(30)28-21-7-5-4-6-20(21)26/h4-15H,3,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyQPERYTNEFWTITF-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.31
Rot. Bonds9

About N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 5137778) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
PubChem CID5137778
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC NameN-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCCOc1cc(C=NNC(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C25H24FN3O4/c1-3-32-23-14-18(15-27-29-25(31)19-11-8-17(2)9-12-19)10-13-22(23)33-16-24(30)28-21-7-5-4-6-20(21)26/h4-15H,3,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyQPERYTNEFWTITF-UHFFFAOYSA-N
XLogP4.31
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 126022472
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126258311
3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3895696
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126165010
3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126385200
N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126166409
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 5137778) is N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is CCOc1cc(C=NNC(=O)c2ccc(C)cc2)ccc1OCC(=O)Nc1ccccc1F.
What is the InChIKey of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is QPERYTNEFWTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-3-32-23-14-18(15-27-29-25(31)19-11-8-17(2)9-12-19)10-13-22(23)33-16-24(30)28-21-7-5-4-6-20(21)26/h4-15H,3,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 449.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 5137778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).