2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C24H36IN5O — CID 111694251

About 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111694251) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• PubChem CID: 111694251
• Molecular Formula: C24H36IN5O
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• SMILES: CCC(CC)(CN/C(=N/C)NCC(=O)N(C)CCc1ccccn1)c1ccccc1.I
• InChI: InChI=1S/C24H35N5O.HI/c1-5-24(6-2,20-12-8-7-9-13-20)19-28-23(25-3)27-18-22(30)29(4)17-15-21-14-10-11-16-26-21;/h7-14,16H,5-6,15,17-19H2,1-4H3,(H2,25,27,28);1H
• InChIKey: PVWQWZHVWUARJW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111694251) is 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is CCC(CC)(CN/C(=N/C)NCC(=O)N(C)CCc1ccccn1)c1ccccc1.I.

What is the InChIKey of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The InChIKey is PVWQWZHVWUARJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-5-24(6-2,20-12-8-7-9-13-20)19-28-23(25-3)27-18-22(30)29(4)17-15-21-14-10-11-16-26-21;/h7-14,16H,5-6,15,17-19H2,1-4H3,(H2,25,27,28);1H.

What are the key properties of 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111694251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).