N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide

C25H24BrN5O3 — CID 59089739

About N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 59089739) has the molecular formula C25H24BrN5O3 and a molecular weight of 522.40 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide
• PubChem CID: 59089739
• Molecular Formula: C25H24BrN5O3
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCOCC1
• InChI: InChI=1S/C25H24BrN5O3/c1-16-2-8-21(20(14-16)25(33)30-22-9-7-19(26)15-28-22)29-24(32)18-5-3-17(4-6-18)23(27)31-10-12-34-13-11-31/h2-9,14-15,27H,10-13H2,1H3,(H,29,32)(H,28,30,33)/b27-23-
• InChIKey: YZWRJWXKMMHXCI-VYIQYICTSA-N
• XLogP: 4.31
• TPSA: 107.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide (CID 59089739) is N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCOCC1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide?

The InChIKey is YZWRJWXKMMHXCI-VYIQYICTSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c1-16-2-8-21(20(14-16)25(33)30-22-9-7-19(26)15-28-22)29-24(32)18-5-3-17(4-6-18)23(27)31-10-12-34-13-11-31/h2-9,14-15,27H,10-13H2,1H3,(H,29,32)(H,28,30,33)/b27-23-.

What are the key properties of N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide?

N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 522.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59089739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).