N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

C17H15BrFN3O3 — CID 135716679

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCC(C(=O)N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H15BrFN3O3/c1-10(16(24)21-14-5-3-2-4-13(14)19)17(25)22-20-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,21,24)(H,22,25)/b20-9+
InChIKeyPEZFTFYOUOTWJL-AWQFTUOYSA-N
MW408.23 g/mol
LogP3.02
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (PubChem CID 135716679) has the molecular formula C17H15BrFN3O3 and a molecular weight of 408.23 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
PubChem CID135716679
Molecular FormulaC17H15BrFN3O3
Molecular Weight408.23 g/mol
Exact Mass407.03
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
SMILESCC(C(=O)N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H15BrFN3O3/c1-10(16(24)21-14-5-3-2-4-13(14)19)17(25)22-20-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,21,24)(H,22,25)/b20-9+
InChIKeyPEZFTFYOUOTWJL-AWQFTUOYSA-N
XLogP3.02
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3431926
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 135679783
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylpropanediamide
CID 135607564
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylpropanediamide
CID 4675786
5-bromo-N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 762173
2-benzamido-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 136677269
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3367015
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-ethylphenyl)oxamide
CID 135615725
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 5335710
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 135716005
2-bromo-N-[1-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3939768
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 3398684

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide (CID 135716679) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is CC(C(=O)N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
The InChIKey is PEZFTFYOUOTWJL-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O3/c1-10(16(24)21-14-5-3-2-4-13(14)19)17(25)22-20-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,21,24)(H,22,25)/b20-9+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide has a molecular weight of 408.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide is sourced from PubChem (CID 135716679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).