N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

C18H18BrN3O6 — CID 136755616

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C18H18BrN3O6/c1-3-27-16-8-12(7-13(19)18(16)24)9-20-21-17(23)10-28-15-5-4-11(2)6-14(15)22(25)26/h4-9,24H,3,10H2,1-2H3,(H,21,23)/b20-9-
InChIKeyZOHJAOZDEDETSA-UKWGHVSLSA-N
MW452.26 g/mol
LogP3.30
Rot. Bonds8

About N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide

N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (PubChem CID 136755616) has the molecular formula C18H18BrN3O6 and a molecular weight of 452.26 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
PubChem CID136755616
Molecular FormulaC18H18BrN3O6
Molecular Weight452.26 g/mol
Exact Mass451.04
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C18H18BrN3O6/c1-3-27-16-8-12(7-13(19)18(16)24)9-20-21-17(23)10-28-15-5-4-11(2)6-14(15)22(25)26/h4-9,24H,3,10H2,1-2H3,(H,21,23)/b20-9-
InChIKeyZOHJAOZDEDETSA-UKWGHVSLSA-N
XLogP3.30
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135589998
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136689283
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135825097
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 135605761
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 136791940

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide (CID 136755616) is N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is CCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
The InChIKey is ZOHJAOZDEDETSA-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H18BrN3O6/c1-3-27-16-8-12(7-13(19)18(16)24)9-20-21-17(23)10-28-15-5-4-11(2)6-14(15)22(25)26/h4-9,24H,3,10H2,1-2H3,(H,21,23)/b20-9-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide?
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide has a molecular weight of 452.26 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 136755616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).