N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide

C18H17BrClN3O4 — CID 4195704

IUPACN'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2cccc(Cl)c2C)cc(Br)c1O
InChIInChI=1S/C18H17BrClN3O4/c1-3-27-15-8-11(7-12(19)16(15)24)9-21-23-18(26)17(25)22-14-6-4-5-13(20)10(14)2/h4-9,24H,3H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyDDDWUUVCDKGVPG-UHFFFAOYSA-N
MW454.71 g/mol
LogP3.60
Rot. Bonds5

About N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide

N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide (PubChem CID 4195704) has the molecular formula C18H17BrClN3O4 and a molecular weight of 454.71 g/mol. Its IUPAC name is N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
PubChem CID4195704
Molecular FormulaC18H17BrClN3O4
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC NameN'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2cccc(Cl)c2C)cc(Br)c1O
InChIInChI=1S/C18H17BrClN3O4/c1-3-27-15-8-11(7-12(19)16(15)24)9-21-23-18(26)17(25)22-14-6-4-5-13(20)10(14)2/h4-9,24H,3H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyDDDWUUVCDKGVPG-UHFFFAOYSA-N
XLogP3.60
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 53.60
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-(2,3-dichlorophenyl)oxamide
CID 135554219
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 136845042
N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126156617
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 137126994
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8931693
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 137059421
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 135554209
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137078963
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide?
The IUPAC name of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide (CID 4195704) is N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide.
What is the SMILES notation for N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide?
The canonical SMILES for N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide is CCOc1cc(C=NNC(=O)C(=O)Nc2cccc(Cl)c2C)cc(Br)c1O.
What is the InChIKey of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide?
The InChIKey is DDDWUUVCDKGVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O4/c1-3-27-15-8-11(7-12(19)16(15)24)9-21-23-18(26)17(25)22-14-6-4-5-13(20)10(14)2/h4-9,24H,3H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide?
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide has a molecular weight of 454.71 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide is sourced from PubChem (CID 4195704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).