N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C24H22BrN3O4 — CID 137120747

About N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 137120747) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• PubChem CID: 137120747
• Molecular Formula: C24H22BrN3O4
• Molecular Weight: 496.36 g/mol
• Exact Mass: 495.08
• IUPAC Name: N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• SMILES: COc1cc(Br)cc(/C=N\NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1O
• InChI: InChI=1S/C24H22BrN3O4/c1-32-21-13-19(25)12-18(23(21)30)15-26-28-22(29)14-20(16-8-4-2-5-9-16)27-24(31)17-10-6-3-7-11-17/h2-13,15,20,30H,14H2,1H3,(H,27,31)(H,28,29)/b26-15-/t20-/m1/s1
• InChIKey: KNCGDPVCKMGNDA-RWTUPJDWSA-N
• XLogP: 4.17
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.36
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The IUPAC name of N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 137120747) is N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

What is the SMILES notation for N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The canonical SMILES for N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is COc1cc(Br)cc(/C=N\NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1O.

What is the InChIKey of N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The InChIKey is KNCGDPVCKMGNDA-RWTUPJDWSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-32-21-13-19(25)12-18(23(21)30)15-26-28-22(29)14-20(16-8-4-2-5-9-16)27-24(31)17-10-6-3-7-11-17/h2-13,15,20,30H,14H2,1H3,(H,27,31)(H,28,29)/b26-15-/t20-/m1/s1.

What are the key properties of N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 496.36 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 137120747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).