N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

C19H21BrN2O4 — CID 135941996

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)COc2c(C)ccc(C)c2C)c1O
InChIInChI=1S/C19H21BrN2O4/c1-11-5-6-12(2)19(13(11)3)26-10-17(23)22-21-9-14-7-15(20)8-16(25-4)18(14)24/h5-9,24H,10H2,1-4H3,(H,22,23)/b21-9-
InChIKeySREDENOHHYEURL-NKVSQWTQSA-N
MW421.29 g/mol
LogP3.62
Rot. Bonds6

About N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide

N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 135941996) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID135941996
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCOc1cc(Br)cc(/C=N\NC(=O)COc2c(C)ccc(C)c2C)c1O
InChIInChI=1S/C19H21BrN2O4/c1-11-5-6-12(2)19(13(11)3)26-10-17(23)22-21-9-14-7-15(20)8-16(25-4)18(14)24/h5-9,24H,10H2,1-4H3,(H,22,23)/b21-9-
InChIKeySREDENOHHYEURL-NKVSQWTQSA-N
XLogP3.62
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941994
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 136820235
N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135643908
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 135644038
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135642449
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)propanediamide
CID 4529232
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide (CID 135941996) is N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is COc1cc(Br)cc(/C=N\NC(=O)COc2c(C)ccc(C)c2C)c1O.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is SREDENOHHYEURL-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-11-5-6-12(2)19(13(11)3)26-10-17(23)22-21-9-14-7-15(20)8-16(25-4)18(14)24/h5-9,24H,10H2,1-4H3,(H,22,23)/b21-9-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 421.29 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 135941996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).