3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C24H35IN6O2 — CID 111323093

About 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111323093) has the molecular formula C24H35IN6O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111323093
• Molecular Formula: C24H35IN6O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 566.19
• IUPAC Name: 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccccc1OC)N1CCCC1.I
• InChI: InChI=1S/C24H34N6O2.HI/c1-18-10-11-22(27-16-18)29-23(31)12-13-26-24(25-2)28-17-20(30-14-6-7-15-30)19-8-4-5-9-21(19)32-3;/h4-5,8-11,16,20H,6-7,12-15,17H2,1-3H3,(H2,25,26,28)(H,27,29,31);1H
• InChIKey: DXQGSMZXKPTKDG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 90.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	3.35
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-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111323093) is 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccccc1OC)N1CCCC1.I.

What is the InChIKey of 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The InChIKey is DXQGSMZXKPTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2.HI/c1-18-10-11-22(27-16-18)29-23(31)12-13-26-24(25-2)28-17-20(30-14-6-7-15-30)19-8-4-5-9-21(19)32-3;/h4-5,8-11,16,20H,6-7,12-15,17H2,1-3H3,(H2,25,26,28)(H,27,29,31);1H.

What are the key properties of 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 566.49 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111323093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).