2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C22H32IN5O — CID 111938370

About 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111938370) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• PubChem CID: 111938370
• Molecular Formula: C22H32IN5O
• Molecular Weight: 509.44 g/mol
• Exact Mass: 509.17
• IUPAC Name: 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)cc1C)NCC(=O)N(C)CCc1ccccn1.I
• InChI: InChI=1S/C22H31N5O.HI/c1-5-23-22(25-15-19-10-9-17(2)14-18(19)3)26-16-21(28)27(4)13-11-20-8-6-7-12-24-20;/h6-10,12,14H,5,11,13,15-16H2,1-4H3,(H2,23,25,26);1H
• InChIKey: PQWNRYHKMLJHGB-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	3.07
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'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111938370) is 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCC(=O)N(C)CCc1ccccn1.I.

What is the InChIKey of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

The InChIKey is PQWNRYHKMLJHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-5-23-22(25-15-19-10-9-17(2)14-18(19)3)26-16-21(28)27(4)13-11-20-8-6-7-12-24-20;/h6-10,12,14H,5,11,13,15-16H2,1-4H3,(H2,23,25,26);1H.

What are the key properties of 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?

2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111938370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).