N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide

C16H22BrN3O5 — CID 135882992

IUPACN-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide
SMILESCOc1cc(/C=N\NC(=O)CCCCCCC(=O)NO)c(Br)cc1O
InChIInChI=1S/C16H22BrN3O5/c1-25-14-8-11(12(17)9-13(14)21)10-18-19-15(22)6-4-2-3-5-7-16(23)20-24/h8-10,21,24H,2-7H2,1H3,(H,19,22)(H,20,23)/b18-10-
InChIKeyHWPZITOTHCJAEP-ZDLGFXPLSA-N
MW416.27 g/mol
LogP2.46
Rot. Bonds10

About N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide

N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide (PubChem CID 135882992) has the molecular formula C16H22BrN3O5 and a molecular weight of 416.27 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide
PubChem CID135882992
Molecular FormulaC16H22BrN3O5
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC NameN-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide
SMILESCOc1cc(/C=N\NC(=O)CCCCCCC(=O)NO)c(Br)cc1O
InChIInChI=1S/C16H22BrN3O5/c1-25-14-8-11(12(17)9-13(14)21)10-18-19-15(22)6-4-2-3-5-7-16(23)20-24/h8-10,21,24H,2-7H2,1H3,(H,19,22)(H,20,23)/b18-10-
InChIKeyHWPZITOTHCJAEP-ZDLGFXPLSA-N
XLogP2.46
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide?
The IUPAC name of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide (CID 135882992) is N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide is COc1cc(/C=N\NC(=O)CCCCCCC(=O)NO)c(Br)cc1O.
What is the InChIKey of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide?
The InChIKey is HWPZITOTHCJAEP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H22BrN3O5/c1-25-14-8-11(12(17)9-13(14)21)10-18-19-15(22)6-4-2-3-5-7-16(23)20-24/h8-10,21,24H,2-7H2,1H3,(H,19,22)(H,20,23)/b18-10-.
What are the key properties of N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide?
N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide has a molecular weight of 416.27 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N'-hydroxyoctanediamide is sourced from PubChem (CID 135882992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).