N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C20H21BrClN3O3 — CID 6179235

IUPACN-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCOc1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1Br
InChIInChI=1S/C20H21BrClN3O3/c1-12(2)18(24-19(26)14-5-7-15(22)8-6-14)20(27)25-23-11-13-4-9-17(28-3)16(21)10-13/h4-12,18H,1-3H3,(H,24,26)(H,25,27)/b23-11-
InChIKeyGNGXIHSOPOZVNN-KSEXSDGBSA-N
MW466.76 g/mol
LogP4.02
Rot. Bonds7

About N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 6179235) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID6179235
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC NameN-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCOc1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1Br
InChIInChI=1S/C20H21BrClN3O3/c1-12(2)18(24-19(26)14-5-7-15(22)8-6-14)20(27)25-23-11-13-4-9-17(28-3)16(21)10-13/h4-12,18H,1-3H3,(H,24,26)(H,25,27)/b23-11-
InChIKeyGNGXIHSOPOZVNN-KSEXSDGBSA-N
XLogP4.02
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3563079
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3498479
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3381035
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 6108312

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 6179235) is N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is COc1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1Br.
What is the InChIKey of N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is GNGXIHSOPOZVNN-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-12(2)18(24-19(26)14-5-7-15(22)8-6-14)20(27)25-23-11-13-4-9-17(28-3)16(21)10-13/h4-12,18H,1-3H3,(H,24,26)(H,25,27)/b23-11-.
What are the key properties of N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 466.76 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 6179235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).