2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C21H36IN5O — CID 111320737

About 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111320737) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
• PubChem CID: 111320737
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NCCc1ccccc1)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C21H35N5O.HI/c1-21(2,26-14-8-5-9-15-26)17-25-20(22-3)24-16-19(27)23-13-12-18-10-6-4-7-11-18;/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: HWJSCSQWKQRCJI-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111320737) is 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCc1ccccc1)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

The InChIKey is HWJSCSQWKQRCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-21(2,26-14-8-5-9-15-26)17-25-20(22-3)24-16-19(27)23-13-12-18-10-6-4-7-11-18;/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?

2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111320737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).