N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

C27H27BrN4O2 — CID 59585478

About N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide

N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 59585478) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• PubChem CID: 59585478
• Molecular Formula: C27H27BrN4O2
• Molecular Weight: 519.44 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C27H27BrN4O2/c1-18-5-6-21(23(15-18)27(34)31-25-12-11-22(28)17-30-25)16-24(33)19-7-9-20(10-8-19)26(29)32-13-3-2-4-14-32/h5-12,15,17,29H,2-4,13-14,16H2,1H3,(H,30,31,34)/b29-26-
• InChIKey: NACRPSPLRORENT-WCTVFOPTSA-N
• XLogP: 5.64
• TPSA: 86.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 59585478) is N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCCC1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

The InChIKey is NACRPSPLRORENT-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-18-5-6-21(23(15-18)27(34)31-25-12-11-22(28)17-30-25)16-24(33)19-7-9-20(10-8-19)26(29)32-13-3-2-4-14-32/h5-12,15,17,29H,2-4,13-14,16H2,1H3,(H,30,31,34)/b29-26-.

What are the key properties of N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide?

N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 519.44 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-5-methyl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 59585478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).