N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

C21H21BrN4O3 — CID 135842140

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1O
InChIInChI=1S/C21H21BrN4O3/c1-13-8-14(2)26(25-13)12-15-4-6-16(7-5-15)21(28)24-23-11-17-9-18(22)10-19(29-3)20(17)27/h4-11,27H,12H2,1-3H3,(H,24,28)/b23-11+
InChIKeyFNGCWASOHOCHOV-FOKLQQMPSA-N
MW457.33 g/mol
LogP3.79
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 135842140) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID135842140
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1O
InChIInChI=1S/C21H21BrN4O3/c1-13-8-14(2)26(25-13)12-15-4-6-16(7-5-15)21(28)24-23-11-17-9-18(22)10-19(29-3)20(17)27/h4-11,27H,12H2,1-3H3,(H,24,28)/b23-11+
InChIKeyFNGCWASOHOCHOV-FOKLQQMPSA-N
XLogP3.79
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 136904996
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716114
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 3986151
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3606086
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135781803
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136882425
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6874502
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135614667
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 48980458

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 135842140) is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is COc1cc(Br)cc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is FNGCWASOHOCHOV-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-13-8-14(2)26(25-13)12-15-4-6-16(7-5-15)21(28)24-23-11-17-9-18(22)10-19(29-3)20(17)27/h4-11,27H,12H2,1-3H3,(H,24,28)/b23-11+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 457.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 135842140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).