N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C17H16Br2N2O4 — CID 137168040

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1OC
InChIInChI=1S/C17H16Br2N2O4/c1-24-14-4-3-10(7-15(14)25-2)8-16(22)21-20-9-11-5-12(18)17(23)13(19)6-11/h3-7,9,23H,8H2,1-2H3,(H,21,22)/b20-9+
InChIKeyUKBONHICIGMHNQ-AWQFTUOYSA-N
MW472.13 g/mol
LogP3.63
Rot. Bonds6

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 137168040) has the molecular formula C17H16Br2N2O4 and a molecular weight of 472.13 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID137168040
Molecular FormulaC17H16Br2N2O4
Molecular Weight472.13 g/mol
Exact Mass469.95
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1OC
InChIInChI=1S/C17H16Br2N2O4/c1-24-14-4-3-10(7-15(14)25-2)8-16(22)21-20-9-11-5-12(18)17(23)13(19)6-11/h3-7,9,23H,8H2,1-2H3,(H,21,22)/b20-9+
InChIKeyUKBONHICIGMHNQ-AWQFTUOYSA-N
XLogP3.63
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 53.63
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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579484
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137168024
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126368958
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061232
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579470
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4555276
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 137168040) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1OC.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is UKBONHICIGMHNQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O4/c1-24-14-4-3-10(7-15(14)25-2)8-16(22)21-20-9-11-5-12(18)17(23)13(19)6-11/h3-7,9,23H,8H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 472.13 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 137168040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).