N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide

C23H20BrClN4O2 — CID 17202032

IUPACN'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2Nc2ccccc2Cl)cc1
InChIInChI=1S/C23H20BrClN4O2/c1-2-15-7-10-18(11-8-15)27-22(30)23(31)29-26-14-16-13-17(24)9-12-20(16)28-21-6-4-3-5-19(21)25/h3-14,28H,2H2,1H3,(H,27,30)(H,29,31)/b26-14+
InChIKeySFIQTQUXEUGIKC-VULFUBBASA-N
MW499.80 g/mol
LogP5.50
Rot. Bonds6

About N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide

N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide (PubChem CID 17202032) has the molecular formula C23H20BrClN4O2 and a molecular weight of 499.80 g/mol. Its IUPAC name is N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
PubChem CID17202032
Molecular FormulaC23H20BrClN4O2
Molecular Weight499.80 g/mol
Exact Mass498.05
IUPAC NameN'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
SMILESCCc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2Nc2ccccc2Cl)cc1
InChIInChI=1S/C23H20BrClN4O2/c1-2-15-7-10-18(11-8-15)27-22(30)23(31)29-26-14-16-13-17(24)9-12-20(16)28-21-6-4-3-5-19(21)25/h3-14,28H,2H2,1H3,(H,27,30)(H,29,31)/b26-14+
InChIKeySFIQTQUXEUGIKC-VULFUBBASA-N
XLogP5.50
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.80
LogP ≤ 55.50
H-Bond Donors ≤ 53
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'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-ethylphenyl)oxamide
CID 3836133
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 4695388
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 135615725
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3563425
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
N-(4-acetamidophenyl)-N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 4578192
N-(4-acetamidophenyl)-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135606590
N'-[(2-bromophenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 4668283
N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126177218
N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 136909048

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide?
The IUPAC name of N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide (CID 17202032) is N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide is CCc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2Nc2ccccc2Cl)cc1.
What is the InChIKey of N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide?
The InChIKey is SFIQTQUXEUGIKC-VULFUBBASA-N. The full InChI is InChI=1S/C23H20BrClN4O2/c1-2-15-7-10-18(11-8-15)27-22(30)23(31)29-26-14-16-13-17(24)9-12-20(16)28-21-6-4-3-5-19(21)25/h3-14,28H,2H2,1H3,(H,27,30)(H,29,31)/b26-14+.
What are the key properties of N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide?
N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide has a molecular weight of 499.80 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[5-bromo-2-(2-chloroanilino)phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide is sourced from PubChem (CID 17202032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).