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

C18H18BrN3O5 — CID 3460234

IUPACN'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)cc(OC)c2O)cc1
InChIInChI=1S/C18H18BrN3O5/c1-26-14-5-3-13(4-6-14)21-16(23)9-17(24)22-20-10-11-7-12(19)8-15(27-2)18(11)25/h3-8,10,25H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyQFDDZLGTBBVMCM-UHFFFAOYSA-N
MW436.26 g/mol
LogP2.65
Rot. Bonds7

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

N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (PubChem CID 3460234) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
PubChem CID3460234
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC NameN'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)cc(OC)c2O)cc1
InChIInChI=1S/C18H18BrN3O5/c1-26-14-5-3-13(4-6-14)21-16(23)9-17(24)22-20-10-11-7-12(19)8-15(27-2)18(11)25/h3-8,10,25H,9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyQFDDZLGTBBVMCM-UHFFFAOYSA-N
XLogP2.65
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 135679057
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
CID 4529232
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3959859
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 136820235
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 135650786
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5139780
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3455100

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (CID 3460234) is N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is COc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)cc(OC)c2O)cc1.
What is the InChIKey of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The InChIKey is QFDDZLGTBBVMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-26-14-5-3-13(4-6-14)21-16(23)9-17(24)22-20-10-11-7-12(19)8-15(27-2)18(11)25/h3-8,10,25H,9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide has a molecular weight of 436.26 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 3460234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).