3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C23H35IN6O2 — CID 111304928

About 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111304928) has the molecular formula C23H35IN6O2 and a molecular weight of 554.48 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111304928
• Molecular Formula: C23H35IN6O2
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCC(=O)Nc1cccc(C)n1.I
• InChI: InChI=1S/C23H34N6O2.HI/c1-3-24-23(25-13-12-22(30)28-21-11-7-9-18(2)27-21)26-17-19(20-10-8-16-31-20)29-14-5-4-6-15-29;/h7-11,16,19H,3-6,12-15,17H2,1-2H3,(H2,24,25,26)(H,27,28,30);1H
• InChIKey: NZHYUJGSHWJXEK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 94.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	3.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111304928) is 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCC(=O)Nc1cccc(C)n1.I.

What is the InChIKey of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The InChIKey is NZHYUJGSHWJXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2.HI/c1-3-24-23(25-13-12-22(30)28-21-11-7-9-18(2)27-21)26-17-19(20-10-8-16-31-20)29-14-5-4-6-15-29;/h7-11,16,19H,3-6,12-15,17H2,1-2H3,(H2,24,25,26)(H,27,28,30);1H.

What are the key properties of 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 554.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111304928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).