N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide

C17H15Br2N3O4 — CID 5028132

IUPACN'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc(Br)c1O
InChIInChI=1S/C17H15Br2N3O4/c1-26-14-7-10(6-12(19)17(14)25)9-20-22-16(24)8-15(23)21-13-5-3-2-4-11(13)18/h2-7,9,25H,8H2,1H3,(H,21,23)(H,22,24)
InChIKeyTYXFIQKKNLHHNG-UHFFFAOYSA-N
MW485.13 g/mol
LogP3.40
Rot. Bonds6

About N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide

N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide (PubChem CID 5028132) has the molecular formula C17H15Br2N3O4 and a molecular weight of 485.13 g/mol. Its IUPAC name is N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
PubChem CID5028132
Molecular FormulaC17H15Br2N3O4
Molecular Weight485.13 g/mol
Exact Mass482.94
IUPAC NameN'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc(Br)c1O
InChIInChI=1S/C17H15Br2N3O4/c1-26-14-7-10(6-12(19)17(14)25)9-20-22-16(24)8-15(23)21-13-5-3-2-4-11(13)18/h2-7,9,25H,8H2,1H3,(H,21,23)(H,22,24)
InChIKeyTYXFIQKKNLHHNG-UHFFFAOYSA-N
XLogP3.40
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.13
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4555276
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
methyl 2-[4-[[[3-(2-bromoanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5196442
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide (CID 5028132) is N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc(Br)c1O.
What is the InChIKey of N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide?
The InChIKey is TYXFIQKKNLHHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N3O4/c1-26-14-7-10(6-12(19)17(14)25)9-20-22-16(24)8-15(23)21-13-5-3-2-4-11(13)18/h2-7,9,25H,8H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide?
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide has a molecular weight of 485.13 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide is sourced from PubChem (CID 5028132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).