2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C23H29F3IN5O — CID 109458867

About 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 109458867) has the molecular formula C23H29F3IN5O and a molecular weight of 575.42 g/mol. Its IUPAC name is 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• PubChem CID: 109458867
• Molecular Formula: C23H29F3IN5O
• Molecular Weight: 575.42 g/mol
• Exact Mass: 575.14
• IUPAC Name: 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C23H28F3N5O.HI/c1-15-12-17(10-11-31(15)14-16-6-4-3-5-7-16)29-23(27-2)28-13-20(32)30-19-9-8-18(24)21(25)22(19)26;/h3-9,15,17H,10-14H2,1-2H3,(H,30,32)(H2,27,28,29);1H
• InChIKey: BVHHAKIQDPJHHN-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 109458867) is 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The InChIKey is BVHHAKIQDPJHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.HI/c1-15-12-17(10-11-31(15)14-16-6-4-3-5-7-16)29-23(27-2)28-13-20(32)30-19-9-8-18(24)21(25)22(19)26;/h3-9,15,17H,10-14H2,1-2H3,(H,30,32)(H2,27,28,29);1H.

What are the key properties of 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 575.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109458867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).