N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide

C21H17Br2N2O3P — CID 135425020

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H17Br2N2O3P/c22-16-11-15(21(27)19(23)12-16)13-24-25-20(26)14-29(28,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,27H,14H2,(H,25,26)/b24-13+
InChIKeyLEVUGJCIFKFWLI-ZMOGYAJESA-N
MW536.16 g/mol
LogP4.38
Rot. Bonds6

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide (PubChem CID 135425020) has the molecular formula C21H17Br2N2O3P and a molecular weight of 536.16 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
PubChem CID135425020
Molecular FormulaC21H17Br2N2O3P
Molecular Weight536.16 g/mol
Exact Mass533.93
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
SMILESO=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H17Br2N2O3P/c22-16-11-15(21(27)19(23)12-16)13-24-25-20(26)14-29(28,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,27H,14H2,(H,25,26)/b24-13+
InChIKeyLEVUGJCIFKFWLI-ZMOGYAJESA-N
XLogP4.38
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.16
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
2-diphenylphosphoryl-N-[[3-[[(2-diphenylphosphorylacetyl)hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4090438
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136904650
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
CID 137062419
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
2-bis(4-chlorophenyl)phosphoryl-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135611775
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 2247557
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135420036
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079468
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide (CID 135425020) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide is O=C(CP(=O)(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
The InChIKey is LEVUGJCIFKFWLI-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H17Br2N2O3P/c22-16-11-15(21(27)19(23)12-16)13-24-25-20(26)14-29(28,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,27H,14H2,(H,25,26)/b24-13+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide has a molecular weight of 536.16 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide is sourced from PubChem (CID 135425020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).