N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide

C18H18BrN3O4 — CID 137126994

IUPACN'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C)c2)cc(Br)c1O
InChIInChI=1S/C18H18BrN3O4/c1-3-26-15-9-12(8-14(19)16(15)23)10-20-22-18(25)17(24)21-13-6-4-5-11(2)7-13/h4-10,23H,3H2,1-2H3,(H,21,24)(H,22,25)/b20-10-
InChIKeyFACDLLDOIRKJIN-JMIUGGIZSA-N
MW420.26 g/mol
LogP2.95
Rot. Bonds5

About N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide

N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide (PubChem CID 137126994) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
PubChem CID137126994
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C)c2)cc(Br)c1O
InChIInChI=1S/C18H18BrN3O4/c1-3-26-15-9-12(8-14(19)16(15)23)10-20-22-18(25)17(24)21-13-6-4-5-11(2)7-13/h4-10,23H,3H2,1-2H3,(H,21,24)(H,22,25)/b20-10-
InChIKeyFACDLLDOIRKJIN-JMIUGGIZSA-N
XLogP2.95
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 135554209
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8900943
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 4195704
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8932255
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 135554219
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 136845042
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135419694
2-(3-bromoanilino)-N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136670369
N-(3-methylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988901
N'-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-fluorophenyl)oxamide
CID 19661630

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide?
The IUPAC name of N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide (CID 137126994) is N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C)c2)cc(Br)c1O.
What is the InChIKey of N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide?
The InChIKey is FACDLLDOIRKJIN-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-3-26-15-9-12(8-14(19)16(15)23)10-20-22-18(25)17(24)21-13-6-4-5-11(2)7-13/h4-10,23H,3H2,1-2H3,(H,21,24)(H,22,25)/b20-10-.
What are the key properties of N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide?
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide has a molecular weight of 420.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide is sourced from PubChem (CID 137126994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).