N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C19H20BrN3O3 — CID 135756929

IUPACN'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
SMILESCC(C)c1ccc(CNC(=O)C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O3/c1-12(2)15-6-3-13(4-7-15)10-21-18(25)19(26)23-22-11-14-5-8-17(24)16(20)9-14/h3-9,11-12,24H,10H2,1-2H3,(H,21,25)(H,23,26)/b22-11+
InChIKeyJSJZNFFUUMDXCI-SSDVNMTOSA-N
MW418.29 g/mol
LogP3.04
Rot. Bonds5

About N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 135756929) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
PubChem CID135756929
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC NameN'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
SMILESCC(C)c1ccc(CNC(=O)C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O3/c1-12(2)15-6-3-13(4-7-15)10-21-18(25)19(26)23-22-11-14-5-8-17(24)16(20)9-14/h3-9,11-12,24H,10H2,1-2H3,(H,21,25)(H,23,26)/b22-11+
InChIKeyJSJZNFFUUMDXCI-SSDVNMTOSA-N
XLogP3.04
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 8900870
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 8931669
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 8989104
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126170241
N'-[(Z)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126178778
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126170078
N-benzyl-N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]oxamide
CID 8931692
N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126181916
N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126258632
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126259031
N'-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126266405
N'-[(Z)-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126260073

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
The IUPAC name of N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 135756929) is N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CC(C)c1ccc(CNC(=O)C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1.
What is the InChIKey of N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
The InChIKey is JSJZNFFUUMDXCI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-12(2)15-6-3-13(4-7-15)10-21-18(25)19(26)23-22-11-14-5-8-17(24)16(20)9-14/h3-9,11-12,24H,10H2,1-2H3,(H,21,25)(H,23,26)/b22-11+.
What are the key properties of N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?
N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 418.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 135756929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).