N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide

C21H19BrN4O2 — CID 19659135

IUPACN-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide
SMILESC/C(=N\NC(=O)C(=O)Nc1ccc(Br)cc1C)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H19BrN4O2/c1-14-13-17(22)7-10-19(14)23-20(27)21(28)25-24-15(2)16-5-8-18(9-6-16)26-11-3-4-12-26/h3-13H,1-2H3,(H,23,27)(H,25,28)/b24-15+
InChIKeyJCBNDUUPFAWRNI-BUVRLJJBSA-N
MW439.31 g/mol
LogP4.03
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide

N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide (PubChem CID 19659135) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide
PubChem CID19659135
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC NameN-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide
SMILESC/C(=N\NC(=O)C(=O)Nc1ccc(Br)cc1C)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C21H19BrN4O2/c1-14-13-17(22)7-10-19(14)23-20(27)21(28)25-24-15(2)16-5-8-18(9-6-16)26-11-3-4-12-26/h3-13H,1-2H3,(H,23,27)(H,25,28)/b24-15+
InChIKeyJCBNDUUPFAWRNI-BUVRLJJBSA-N
XLogP4.03
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.03
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-(4-bromo-2-methylphenyl)-N'-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19658779
N-(4-bromo-2-fluorophenyl)-N'-(1-pyridin-4-ylethylideneamino)oxamide
CID 3252551
N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19659738
N-(2,4-dimethylphenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]oxamide
CID 4115842
N-(4-bromo-2-methylphenyl)-N'-(2-bromophenyl)oxamide
CID 108531900
[4-[(E)-N-[[2-(2,4-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methylbenzoate
CID 19658161
N'-(3-acetamidophenyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108526648
N-(4-bromo-2-methylphenyl)-4-pyrazol-1-ylbenzamide
CID 71758813
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108528189
N-(1-pyridin-4-ylethylideneamino)-4-pyrrol-1-ylbenzamide
CID 3606783
N,N'-bis[1-(4-methylphenyl)ethylideneamino]oxamide
CID 2831844
N'-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 19659382

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide (CID 19659135) is N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide is C/C(=N\NC(=O)C(=O)Nc1ccc(Br)cc1C)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide?
The InChIKey is JCBNDUUPFAWRNI-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-14-13-17(22)7-10-19(14)23-20(27)21(28)25-24-15(2)16-5-8-18(9-6-16)26-11-3-4-12-26/h3-13H,1-2H3,(H,23,27)(H,25,28)/b24-15+.
What are the key properties of N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide?
N-(4-bromo-2-methylphenyl)-N'-[(E)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide has a molecular weight of 439.31 g/mol, XLogP of 4.03, 4 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)-1-(4-pyrrol-1-ylphenyl)ethylideneamino]oxamide is sourced from PubChem (CID 19659135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).