3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C20H35IN6O — CID 111568144

About 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111568144) has the molecular formula C20H35IN6O and a molecular weight of 502.45 g/mol. Its IUPAC name is 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111568144
• Molecular Formula: C20H35IN6O
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.19
• IUPAC Name: 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: CCC1CCCCN1CCN/C(=N\C)NCCC(=O)Nc1cccc(C)n1.I
• InChI: InChI=1S/C20H34N6O.HI/c1-4-17-9-5-6-14-26(17)15-13-23-20(21-3)22-12-11-19(27)25-18-10-7-8-16(2)24-18;/h7-8,10,17H,4-6,9,11-15H2,1-3H3,(H2,21,22,23)(H,24,25,27);1H
• InChIKey: AGTMWCNPUUHXCL-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111568144) is 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is CCC1CCCCN1CCN/C(=N\C)NCCC(=O)Nc1cccc(C)n1.I.

What is the InChIKey of 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The InChIKey is AGTMWCNPUUHXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O.HI/c1-4-17-9-5-6-14-26(17)15-13-23-20(21-3)22-12-11-19(27)25-18-10-7-8-16(2)24-18;/h7-8,10,17H,4-6,9,11-15H2,1-3H3,(H2,21,22,23)(H,24,25,27);1H.

What are the key properties of 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 502.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111568144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).