N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide

C18H19Br2N3O3 — CID 137317288

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C18H19Br2N3O3/c1-23(2)7-8-26-14-5-3-13(4-6-14)18(25)22-21-11-12-9-15(19)17(24)16(20)10-12/h3-6,9-11,24H,7-8H2,1-2H3,(H,22,25)/b21-11+
InChIKeyXEJJZYVTIYOJEQ-SRZZPIQSSA-N
MW485.18 g/mol
LogP3.62
Rot. Bonds7

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 137317288) has the molecular formula C18H19Br2N3O3 and a molecular weight of 485.18 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
PubChem CID137317288
Molecular FormulaC18H19Br2N3O3
Molecular Weight485.18 g/mol
Exact Mass482.98
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C18H19Br2N3O3/c1-23(2)7-8-26-14-5-3-13(4-6-14)18(25)22-21-11-12-9-15(19)17(24)16(20)10-12/h3-6,9-11,24H,7-8H2,1-2H3,(H,22,25)/b21-11+
InChIKeyXEJJZYVTIYOJEQ-SRZZPIQSSA-N
XLogP3.62
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.18
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide (CID 137317288) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide is CN(C)CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is XEJJZYVTIYOJEQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H19Br2N3O3/c1-23(2)7-8-26-14-5-3-13(4-6-14)18(25)22-21-11-12-9-15(19)17(24)16(20)10-12/h3-6,9-11,24H,7-8H2,1-2H3,(H,22,25)/b21-11+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 485.18 g/mol, XLogP of 3.62, 7 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]-4-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 137317288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).