N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

C24H21BrFN3O4 — CID 19659254

IUPACN'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H21BrFN3O4/c1-15-7-9-16(10-8-15)14-33-22-18(25)11-17(12-21(22)32-2)13-27-29-24(31)23(30)28-20-6-4-3-5-19(20)26/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyKAFBAFHDXRPNAK-UVHMKAGCSA-N
MW514.35 g/mol
LogP4.57
Rot. Bonds7

About N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (PubChem CID 19659254) has the molecular formula C24H21BrFN3O4 and a molecular weight of 514.35 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
PubChem CID19659254
Molecular FormulaC24H21BrFN3O4
Molecular Weight514.35 g/mol
Exact Mass513.07
IUPAC NameN'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H21BrFN3O4/c1-15-7-9-16(10-8-15)14-33-22-18(25)11-17(12-21(22)32-2)13-27-29-24(31)23(30)28-20-6-4-3-5-19(20)26/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+
InChIKeyKAFBAFHDXRPNAK-UVHMKAGCSA-N
XLogP4.57
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 19658253
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 4670220
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362
N'-[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19659166
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylsulfanylacetamide
CID 126191692
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (CID 19659254) is N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2F)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
The InChIKey is KAFBAFHDXRPNAK-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21BrFN3O4/c1-15-7-9-16(10-8-15)14-33-22-18(25)11-17(12-21(22)32-2)13-27-29-24(31)23(30)28-20-6-4-3-5-19(20)26/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13+.
What are the key properties of N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?
N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide has a molecular weight of 514.35 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 19659254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).