N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide

C16H15Br2N3O3 — CID 135419731

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C16H15Br2N3O3/c1-9-4-2-3-5-12(9)19-8-13(22)21-20-7-10-6-11(17)16(24)14(18)15(10)23/h2-7,19,23-24H,8H2,1H3,(H,21,22)/b20-7+
InChIKeyVGLJHIPKNKITMN-IFRROFPPSA-N
MW457.12 g/mol
LogP3.49
Rot. Bonds5

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

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide (PubChem CID 135419731) has the molecular formula C16H15Br2N3O3 and a molecular weight of 457.12 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
PubChem CID135419731
Molecular FormulaC16H15Br2N3O3
Molecular Weight457.12 g/mol
Exact Mass454.95
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
SMILESCc1ccccc1NCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C16H15Br2N3O3/c1-9-4-2-3-5-12(9)19-8-13(22)21-20-7-10-6-11(17)16(24)14(18)15(10)23/h2-7,19,23-24H,8H2,1H3,(H,21,22)/b20-7+
InChIKeyVGLJHIPKNKITMN-IFRROFPPSA-N
XLogP3.49
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.12
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'-(3,5-dibromo-2,4-dihydroxybenzylidene)-2-(naphthalen-2-ylamino)acetohydrazide
CID 135476586
CFTR Inhibitor II, GlyH-101
CID 136218970
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 135606781
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135822220
2-(4-methylanilino)-N-[(Z)-(2,4,6-tribromo-3-hydroxy-phenyl)methyleneamino]acetamide
CID 5340729
2-[(4-Bromophenyl)amino]-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135699113
N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]-2-[(4-fluorophenyl)amino]acetohydrazide
CID 135804459
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 135923625
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]acetamide
CID 136625830
2-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-fluorophenyl)-2-sulfanylideneacetamide
CID 136625838
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 136628053

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide (CID 135419731) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide is Cc1ccccc1NCC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide?
The InChIKey is VGLJHIPKNKITMN-IFRROFPPSA-N. The full InChI is InChI=1S/C16H15Br2N3O3/c1-9-4-2-3-5-12(9)19-8-13(22)21-20-7-10-6-11(17)16(24)14(18)15(10)23/h2-7,19,23-24H,8H2,1H3,(H,21,22)/b20-7+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide has a molecular weight of 457.12 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide is sourced from PubChem (CID 135419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).