N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C20H21BrClN3O4 — CID 135590325

IUPACN-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1O
InChIInChI=1S/C20H21BrClN3O4/c1-11(2)17(24-19(27)12-4-6-15(22)7-5-12)20(28)25-23-10-13-8-14(21)9-16(29-3)18(13)26/h4-11,17,26H,1-3H3,(H,24,27)(H,25,28)/b23-10+
InChIKeyUKSWQSCUUKQZDF-AUEPDCJTSA-N
MW482.76 g/mol
LogP3.72
Rot. Bonds7

About N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 135590325) has the molecular formula C20H21BrClN3O4 and a molecular weight of 482.76 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID135590325
Molecular FormulaC20H21BrClN3O4
Molecular Weight482.76 g/mol
Exact Mass481.04
IUPAC NameN-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1O
InChIInChI=1S/C20H21BrClN3O4/c1-11(2)17(24-19(27)12-4-6-15(22)7-5-12)20(28)25-23-10-13-8-14(21)9-16(29-3)18(13)26/h4-11,17,26H,1-3H3,(H,24,27)(H,25,28)/b23-10+
InChIKeyUKSWQSCUUKQZDF-AUEPDCJTSA-N
XLogP3.72
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-chloro-N-[1-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3381035
N-[1-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6179235
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)propanamide
CID 135868051
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 135717378
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 6108312
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
4-chloro-N-[1-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367370

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 135590325) is N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is COc1cc(Br)cc(/C=N/NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)c1O.
What is the InChIKey of N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is UKSWQSCUUKQZDF-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H21BrClN3O4/c1-11(2)17(24-19(27)12-4-6-15(22)7-5-12)20(28)25-23-10-13-8-14(21)9-16(29-3)18(13)26/h4-11,17,26H,1-3H3,(H,24,27)(H,25,28)/b23-10+.
What are the key properties of N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 482.76 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 135590325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).