3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C20H28IN5O3 — CID 111878718

About 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111878718) has the molecular formula C20H28IN5O3 and a molecular weight of 513.38 g/mol. Its IUPAC name is 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111878718
• Molecular Formula: C20H28IN5O3
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.12
• IUPAC Name: 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C20H27N5O3.HI/c1-14-6-5-7-18(24-14)25-19(26)10-11-22-20(21-2)23-13-15-8-9-16(27-3)12-17(15)28-4;/h5-9,12H,10-11,13H2,1-4H3,(H2,21,22,23)(H,24,25,26);1H
• InChIKey: VMYQPVIHWSJHDG-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 96.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	2.72
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-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111878718) is 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(OC)cc1OC.I.

What is the InChIKey of 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The InChIKey is VMYQPVIHWSJHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.HI/c1-14-6-5-7-18(24-14)25-19(26)10-11-22-20(21-2)23-13-15-8-9-16(27-3)12-17(15)28-4;/h5-9,12H,10-11,13H2,1-4H3,(H2,21,22,23)(H,24,25,26);1H.

What are the key properties of 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111878718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).