N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

C23H19BrFN3O3 — CID 5135445

IUPACN'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1F)NN=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H19BrFN3O3/c24-18-12-17(10-11-21(18)31-15-16-6-2-1-3-7-16)14-26-28-23(30)13-22(29)27-20-9-5-4-8-19(20)25/h1-12,14H,13,15H2,(H,27,29)(H,28,30)
InChIKeyBJAJVMZLXIOHCB-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.65
Rot. Bonds8

About N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 5135445) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID5135445
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC NameN'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1F)NN=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H19BrFN3O3/c24-18-12-17(10-11-21(18)31-15-16-6-2-1-3-7-16)14-26-28-23(30)13-22(29)27-20-9-5-4-8-19(20)25/h1-12,14H,13,15H2,(H,27,29)(H,28,30)
InChIKeyBJAJVMZLXIOHCB-UHFFFAOYSA-N
XLogP4.65
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4991419
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3929514
2-[2-bromo-4-(hydroxyiminomethyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 4025119
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3955982
N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5152754
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145300
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
N'-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3933609
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126333322
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5040782
4-acetamido-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4644510

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 5135445) is N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is O=C(CC(=O)Nc1ccccc1F)NN=Cc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is BJAJVMZLXIOHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c24-18-12-17(10-11-21(18)31-15-16-6-2-1-3-7-16)14-26-28-23(30)13-22(29)27-20-9-5-4-8-19(20)25/h1-12,14H,13,15H2,(H,27,29)(H,28,30).
What are the key properties of N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 484.33 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 5135445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).