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

C18H17BrClN3O4 — CID 4529232

IUPACN'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
SMILESCOc1cc(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)c1O
InChIInChI=1S/C18H17BrClN3O4/c1-10-3-4-13(7-14(10)20)22-16(24)8-17(25)23-21-9-11-5-12(19)6-15(27-2)18(11)26/h3-7,9,26H,8H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXHIKEXRCVQWSSA-UHFFFAOYSA-N
MW454.71 g/mol
LogP3.60
Rot. Bonds6

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

N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide (PubChem CID 4529232) has the molecular formula C18H17BrClN3O4 and a molecular weight of 454.71 g/mol. Its IUPAC name is N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
PubChem CID4529232
Molecular FormulaC18H17BrClN3O4
Molecular Weight454.71 g/mol
Exact Mass453.01
IUPAC NameN'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
SMILESCOc1cc(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)c1O
InChIInChI=1S/C18H17BrClN3O4/c1-10-3-4-13(7-14(10)20)22-16(24)8-17(25)23-21-9-11-5-12(19)6-15(27-2)18(11)26/h3-7,9,26H,8H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyXHIKEXRCVQWSSA-UHFFFAOYSA-N
XLogP3.60
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)propanediamide
CID 3460234
N-(3,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135716686
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
N-(3-chloro-4-methylphenyl)-N'-[(2-chlorophenyl)methylideneamino]propanediamide
CID 3421527
4-bromo-2-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenol
CID 135592590
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxyphenyl)methylideneamino]propanediamide
CID 3943298
N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
CID 135613435
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide?
The IUPAC name of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide (CID 4529232) is N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide?
The canonical SMILES for N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide is COc1cc(Br)cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)c1O.
What is the InChIKey of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide?
The InChIKey is XHIKEXRCVQWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O4/c1-10-3-4-13(7-14(10)20)22-16(24)8-17(25)23-21-9-11-5-12(19)6-15(27-2)18(11)26/h3-7,9,26H,8H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide?
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide has a molecular weight of 454.71 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide is sourced from PubChem (CID 4529232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).