(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C24H29BrN4O4 — CID 19156900

About (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156900) has the molecular formula C24H29BrN4O4 and a molecular weight of 517.42 g/mol. Its IUPAC name is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19156900
• Molecular Formula: C24H29BrN4O4
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.14
• IUPAC Name: (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2
• InChI: InChI=1S/C24H29BrN4O4/c1-16-21-19(27-28-23(30)17-6-2-3-7-18(17)25)8-4-9-20(21)33-22(16)24(31)26-10-5-11-29-12-14-32-15-13-29/h2-3,6-7H,4-5,8-15H2,1H3,(H,26,31)(H,28,30)/b27-19+
• InChIKey: VQIPVJMYZUGURD-ZXVVBBHZSA-N
• XLogP: 3.27
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156900) is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2.

What is the InChIKey of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is VQIPVJMYZUGURD-ZXVVBBHZSA-N. The full InChI is InChI=1S/C24H29BrN4O4/c1-16-21-19(27-28-23(30)17-6-2-3-7-18(17)25)8-4-9-20(21)33-22(16)24(31)26-10-5-11-29-12-14-32-15-13-29/h2-3,6-7H,4-5,8-15H2,1H3,(H,26,31)(H,28,30)/b27-19+.

What are the key properties of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).