4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide

C16H14Br2N2O2 — CID 145487242

IUPAC4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide
SMILESCc1cc(C(=O)N/N=C/c2cc(C)c(O)c(Br)c2)ccc1Br
InChIInChI=1S/C16H14Br2N2O2/c1-9-6-12(3-4-13(9)17)16(22)20-19-8-11-5-10(2)15(21)14(18)7-11/h3-8,21H,1-2H3,(H,20,22)/b19-8+
InChIKeyNDQRAVKBKLCGIP-UFWORHAWSA-N
MW426.11 g/mol
LogP4.30
Rot. Bonds3

About 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide

4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide (PubChem CID 145487242) has the molecular formula C16H14Br2N2O2 and a molecular weight of 426.11 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide
PubChem CID145487242
Molecular FormulaC16H14Br2N2O2
Molecular Weight426.11 g/mol
Exact Mass423.94
IUPAC Name4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide
SMILESCc1cc(C(=O)N/N=C/c2cc(C)c(O)c(Br)c2)ccc1Br
InChIInChI=1S/C16H14Br2N2O2/c1-9-6-12(3-4-13(9)17)16(22)20-19-8-11-5-10(2)15(21)14(18)7-11/h3-8,21H,1-2H3,(H,20,22)/b19-8+
InChIKeyNDQRAVKBKLCGIP-UFWORHAWSA-N
XLogP4.30
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.11
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135643416
4-amino-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136789352
4-chloro-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137021928
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 136858289
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826
3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-(diethylamino)benzamide
CID 2378017
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
3-bromo-N-[(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 922091
N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide
CID 145487303
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 136593098

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide?
The IUPAC name of 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide (CID 145487242) is 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide is Cc1cc(C(=O)N/N=C/c2cc(C)c(O)c(Br)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide?
The InChIKey is NDQRAVKBKLCGIP-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14Br2N2O2/c1-9-6-12(3-4-13(9)17)16(22)20-19-8-11-5-10(2)15(21)14(18)7-11/h3-8,21H,1-2H3,(H,20,22)/b19-8+.
What are the key properties of 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide?
4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide has a molecular weight of 426.11 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 145487242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).