N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide

C18H18BrClN2O4 — CID 135605761

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2C)cc(Br)c1O
InChIInChI=1S/C18H18BrClN2O4/c1-3-25-16-8-12(7-14(19)18(16)24)9-21-22-17(23)10-26-15-5-4-13(20)6-11(15)2/h4-9,24H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyITYATZZKCYJABI-ZVBGSRNCSA-N
MW441.71 g/mol
LogP4.04
Rot. Bonds7

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 135605761) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
PubChem CID135605761
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2C)cc(Br)c1O
InChIInChI=1S/C18H18BrClN2O4/c1-3-25-16-8-12(7-14(19)18(16)24)9-21-22-17(23)10-26-15-5-4-13(20)6-11(15)2/h4-9,24H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyITYATZZKCYJABI-ZVBGSRNCSA-N
XLogP4.04
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-(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
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135614187
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 136791940
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 135825107
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135825097
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide (CID 135605761) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide is CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2C)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide?
The InChIKey is ITYATZZKCYJABI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-3-25-16-8-12(7-14(19)18(16)24)9-21-22-17(23)10-26-15-5-4-13(20)6-11(15)2/h4-9,24H,3,10H2,1-2H3,(H,22,23)/b21-9+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 441.71 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 135605761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).