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

C17H14BrCl2N3O4 — CID 135679057

IUPACN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C17H14BrCl2N3O4/c1-27-14-5-10(18)4-9(17(14)26)8-21-23-16(25)7-15(24)22-11-2-3-12(19)13(20)6-11/h2-6,8,26H,7H2,1H3,(H,22,24)(H,23,25)/b21-8+
InChIKeyANWOREWYKQGPDC-ODCIPOBUSA-N
MW475.13 g/mol
LogP3.95
Rot. Bonds6

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

N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide (PubChem CID 135679057) has the molecular formula C17H14BrCl2N3O4 and a molecular weight of 475.13 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
PubChem CID135679057
Molecular FormulaC17H14BrCl2N3O4
Molecular Weight475.13 g/mol
Exact Mass472.95
IUPAC NameN'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C17H14BrCl2N3O4/c1-27-14-5-10(18)4-9(17(14)26)8-21-23-16(25)7-15(24)22-11-2-3-12(19)13(20)6-11/h2-6,8,26H,7H2,1H3,(H,22,24)(H,23,25)/b21-8+
InChIKeyANWOREWYKQGPDC-ODCIPOBUSA-N
XLogP3.95
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.13
LogP ≤ 53.95
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'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
CID 4529232
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
4-bromo-2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136704655
N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
CID 135613435
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135419540
N-(3,4-dichlorophenyl)-N'-[(4-methoxy-2-methylphenyl)methylideneamino]propanediamide
CID 4571711
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4669698
N-(3,4-dichlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4019007
N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide (CID 135679057) is N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide is COc1cc(Br)cc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
The InChIKey is ANWOREWYKQGPDC-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H14BrCl2N3O4/c1-27-14-5-10(18)4-9(17(14)26)8-21-23-16(25)7-15(24)22-11-2-3-12(19)13(20)6-11/h2-6,8,26H,7H2,1H3,(H,22,24)(H,23,25)/b21-8+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide?
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide has a molecular weight of 475.13 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide is sourced from PubChem (CID 135679057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).