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

C23H19BrFN3O3 — CID 19660637

IUPACN-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(Br)ccc1NC(=O)C(=O)N/N=C/c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H19BrFN3O3/c1-15-11-18(24)7-10-21(15)27-22(29)23(30)28-26-13-17-3-2-4-20(12-17)31-14-16-5-8-19(25)9-6-16/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyIXPPZFKAJMNTAH-LGJNPRDNSA-N
MW484.33 g/mol
LogP4.56
Rot. Bonds6

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

N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide (PubChem CID 19660637) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
PubChem CID19660637
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC NameN-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
SMILESCc1cc(Br)ccc1NC(=O)C(=O)N/N=C/c1cccc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H19BrFN3O3/c1-15-11-18(24)7-10-21(15)27-22(29)23(30)28-26-13-17-3-2-4-20(12-17)31-14-16-5-8-19(25)9-6-16/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyIXPPZFKAJMNTAH-LGJNPRDNSA-N
XLogP4.56
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 19659884
N-(4-bromo-2-methylphenyl)-N'-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4191535
N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19658350
N-(4-bromo-2-methylphenyl)-N'-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19660735
[3-[(E)-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 19659584
N-(2,6-dimethylphenyl)-N'-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5082451
N'-[(Z)-[3-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126157483
N-(5-chloro-2-methylphenyl)-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 126013831
N-(3-chloro-2-methylphenyl)-N'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4608595
N-(3-methylphenyl)-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 45055326
N-(4-methylphenyl)-N'-[(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 3704074
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 8932252

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide (CID 19660637) is N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide is Cc1cc(Br)ccc1NC(=O)C(=O)N/N=C/c1cccc(OCc2ccc(F)cc2)c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide?
The InChIKey is IXPPZFKAJMNTAH-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c1-15-11-18(24)7-10-21(15)27-22(29)23(30)28-26-13-17-3-2-4-20(12-17)31-14-16-5-8-19(25)9-6-16/h2-13H,14H2,1H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide?
N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide has a molecular weight of 484.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-N'-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 19660637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).