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

C16H13BrFN3O3 — CID 135679783

IUPACN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1F)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H13BrFN3O3/c17-11-5-6-14(22)10(7-11)9-19-21-16(24)8-15(23)20-13-4-2-1-3-12(13)18/h1-7,9,22H,8H2,(H,20,23)(H,21,24)/b19-9+
InChIKeyIUYRHSBKTFSFNK-DJKKODMXSA-N
MW394.20 g/mol
LogP2.77
Rot. Bonds5

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

N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 135679783) has the molecular formula C16H13BrFN3O3 and a molecular weight of 394.20 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID135679783
Molecular FormulaC16H13BrFN3O3
Molecular Weight394.20 g/mol
Exact Mass393.01
IUPAC NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1F)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H13BrFN3O3/c17-11-5-6-14(22)10(7-11)9-19-21-16(24)8-15(23)20-13-4-2-1-3-12(13)18/h1-7,9,22H,8H2,(H,20,23)(H,21,24)/b19-9+
InChIKeyIUYRHSBKTFSFNK-DJKKODMXSA-N
XLogP2.77
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.77
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'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 135716005
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 3398684
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 135716679
N-(2-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135613934
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135419703
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 135684236
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 135821567
5-bromo-N-[(2-fluorophenyl)methylideneamino]-2-hydroxybenzamide
CID 762173
N'-[(4-chlorophenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3985918
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3297181
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 135679783) is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide is O=C(CC(=O)Nc1ccccc1F)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is IUYRHSBKTFSFNK-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13BrFN3O3/c17-11-5-6-14(22)10(7-11)9-19-21-16(24)8-15(23)20-13-4-2-1-3-12(13)18/h1-7,9,22H,8H2,(H,20,23)(H,21,24)/b19-9+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 394.20 g/mol, XLogP of 2.77, 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)propanediamide is sourced from PubChem (CID 135679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).