5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide

C28H29BrFN5O3 — CID 23107708

About 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide

5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 23107708) has the molecular formula C28H29BrFN5O3 and a molecular weight of 582.47 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
• PubChem CID: 23107708
• Molecular Formula: C28H29BrFN5O3
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.14
• IUPAC Name: 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
• SMILES: O=C(Nc1ccc(Br)cc1C(=O)N/N=C/c1ccc(F)cc1)c1ccc(CN2CCN(CCO)CC2)cc1
• InChI: InChI=1S/C28H29BrFN5O3/c29-23-7-10-26(25(17-23)28(38)33-31-18-20-3-8-24(30)9-4-20)32-27(37)22-5-1-21(2-6-22)19-35-13-11-34(12-14-35)15-16-36/h1-10,17-18,36H,11-16,19H2,(H,32,37)(H,33,38)/b31-18+
• InChIKey: IFXNIHHYOZSHBR-FDAWAROLSA-N
• XLogP: 3.71
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

The IUPAC name of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide (CID 23107708) is 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide.

What is the SMILES notation for 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

The canonical SMILES for 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide is O=C(Nc1ccc(Br)cc1C(=O)N/N=C/c1ccc(F)cc1)c1ccc(CN2CCN(CCO)CC2)cc1.

What is the InChIKey of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

The InChIKey is IFXNIHHYOZSHBR-FDAWAROLSA-N. The full InChI is InChI=1S/C28H29BrFN5O3/c29-23-7-10-26(25(17-23)28(38)33-31-18-20-3-8-24(30)9-4-20)32-27(37)22-5-1-21(2-6-22)19-35-13-11-34(12-14-35)15-16-36/h1-10,17-18,36H,11-16,19H2,(H,32,37)(H,33,38)/b31-18+.

What are the key properties of 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide?

5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 582.47 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 23107708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).