5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide

C28H29BrN4O3 — CID 66639215

About 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide (PubChem CID 66639215) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
• PubChem CID: 66639215
• Molecular Formula: C28H29BrN4O3
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.14
• IUPAC Name: 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(O)CC3)cc2)cc1
• InChI: InChI=1S/C28H29BrN4O3/c1-19-2-4-20(5-3-19)17-30-32-28(36)25-16-23(29)10-11-26(25)31-27(35)22-8-6-21(7-9-22)18-33-14-12-24(34)13-15-33/h2-11,16-17,24,34H,12-15,18H2,1H3,(H,31,35)(H,32,36)
• InChIKey: GYVQSHFLIYRGFL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?

The IUPAC name of 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide (CID 66639215) is 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(O)CC3)cc2)cc1.

What is the InChIKey of 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide?

The InChIKey is GYVQSHFLIYRGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-19-2-4-20(5-3-19)17-30-32-28(36)25-16-23(29)10-11-26(25)31-27(35)22-8-6-21(7-9-22)18-33-14-12-24(34)13-15-33/h2-11,16-17,24,34H,12-15,18H2,1H3,(H,31,35)(H,32,36).

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

5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 549.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).