4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide

C22H26BrN5O4 — CID 23880500

About 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide

4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 23880500) has the molecular formula C22H26BrN5O4 and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 23880500
• Molecular Formula: C22H26BrN5O4
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.12
• IUPAC Name: 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide
• SMILES: CN(CCc1ccc([N+](=O)[O-])cc1)C(=O)C1(NC(=O)Cc2cncc(Br)c2)CCNCC1
• InChI: InChI=1S/C22H26BrN5O4/c1-27(11-6-16-2-4-19(5-3-16)28(31)32)21(30)22(7-9-24-10-8-22)26-20(29)13-17-12-18(23)15-25-14-17/h2-5,12,14-15,24H,6-11,13H2,1H3,(H,26,29)
• InChIKey: ITAVUGMROWBJSX-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide (CID 23880500) is 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide is CN(CCc1ccc([N+](=O)[O-])cc1)C(=O)C1(NC(=O)Cc2cncc(Br)c2)CCNCC1.

What is the InChIKey of 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide?

The InChIKey is ITAVUGMROWBJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O4/c1-27(11-6-16-2-4-19(5-3-16)28(31)32)21(30)22(7-9-24-10-8-22)26-20(29)13-17-12-18(23)15-25-14-17/h2-5,12,14-15,24H,6-11,13H2,1H3,(H,26,29).

What are the key properties of 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide?

4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-methyl-N-[2-(4-nitrophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 23880500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).