N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C19H17BrF3N3O4 — CID 135685393

IUPACN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H17BrF3N3O4/c1-30-15-9-13(20)7-11(18(15)29)10-24-26-17(28)6-5-16(27)25-14-4-2-3-12(8-14)19(21,22)23/h2-4,7-10,29H,5-6H2,1H3,(H,25,27)(H,26,28)/b24-10+
InChIKeyFOEJRQFYUOSAQN-YSURURNPSA-N
MW488.26 g/mol
LogP4.05
Rot. Bonds7

About N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 135685393) has the molecular formula C19H17BrF3N3O4 and a molecular weight of 488.26 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID135685393
Molecular FormulaC19H17BrF3N3O4
Molecular Weight488.26 g/mol
Exact Mass487.04
IUPAC NameN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H17BrF3N3O4/c1-30-15-9-13(20)7-11(18(15)29)10-24-26-17(28)6-5-16(27)25-14-4-2-3-12(8-14)19(21,22)23/h2-4,7-10,29H,5-6H2,1H3,(H,25,27)(H,26,28)/b24-10+
InChIKeyFOEJRQFYUOSAQN-YSURURNPSA-N
XLogP4.05
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-Bromophenyl)-4-(2-(4-HO-3-methoxybenzylidene)hydrazino)-4-oxobutanamide
CID 135684939
3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135439767
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 135521517
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135678705
N-(4-bromophenyl)-2-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-2-oxoacetamide
CID 135541694
N-(4-bromophenyl)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]butanediamide
CID 9628532
4-acetamido-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135613372
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135684005
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 136001911
N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 332348
2-[2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135411888
N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 135452594

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 135685393) is N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is COc1cc(Br)cc(/C=N/NC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is FOEJRQFYUOSAQN-YSURURNPSA-N. The full InChI is InChI=1S/C19H17BrF3N3O4/c1-30-15-9-13(20)7-11(18(15)29)10-24-26-17(28)6-5-16(27)25-14-4-2-3-12(8-14)19(21,22)23/h2-4,7-10,29H,5-6H2,1H3,(H,25,27)(H,26,28)/b24-10+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 488.26 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 135685393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).