N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide

C18H19Br2N3O4 — CID 135489011

IUPACN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccccc2OC)c(Br)c(Br)c1O
InChIInChI=1S/C18H19Br2N3O4/c1-3-27-14-8-11(16(19)17(20)18(14)25)9-22-23-15(24)10-21-12-6-4-5-7-13(12)26-2/h4-9,21,25H,3,10H2,1-2H3,(H,23,24)/b22-9-
InChIKeyLTPUDBYJVGLCAP-AFPJDJCSSA-N
MW501.18 g/mol
LogP3.89
Rot. Bonds8

About N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide

N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide (PubChem CID 135489011) has the molecular formula C18H19Br2N3O4 and a molecular weight of 501.18 g/mol. Its IUPAC name is N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
PubChem CID135489011
Molecular FormulaC18H19Br2N3O4
Molecular Weight501.18 g/mol
Exact Mass498.97
IUPAC NameN-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccccc2OC)c(Br)c(Br)c1O
InChIInChI=1S/C18H19Br2N3O4/c1-3-27-14-8-11(16(19)17(20)18(14)25)9-22-23-15(24)10-21-12-6-4-5-7-13(12)26-2/h4-9,21,25H,3,10H2,1-2H3,(H,23,24)/b22-9-
InChIKeyLTPUDBYJVGLCAP-AFPJDJCSSA-N
XLogP3.89
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.18
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 5401700
N-[(4-ethoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 759194
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 136908099
(2R)-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 136816629
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 171985531
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 5404184
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135541691
N-[(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 3675951
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
2-(2-methoxyanilino)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 6910847

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide?
The IUPAC name of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide (CID 135489011) is N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide.
What is the SMILES notation for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide?
The canonical SMILES for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccccc2OC)c(Br)c(Br)c1O.
What is the InChIKey of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide?
The InChIKey is LTPUDBYJVGLCAP-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H19Br2N3O4/c1-3-27-14-8-11(16(19)17(20)18(14)25)9-22-23-15(24)10-21-12-6-4-5-7-13(12)26-2/h4-9,21,25H,3,10H2,1-2H3,(H,23,24)/b22-9-.
What are the key properties of N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide?
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide has a molecular weight of 501.18 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide is sourced from PubChem (CID 135489011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).