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

C21H31IN6O2 — CID 111007840

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

3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111007840) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111007840
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-16-7-8-19(24-14-16)26-20(28)9-10-23-21(22-2)25-15-17(18-6-5-13-29-18)27-11-3-4-12-27;/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H2,22,23,25)(H,24,26,28);1H
• InChIKey: OSYHSALNNYNEPN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 94.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	2.93
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-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111007840) is 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

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

The canonical SMILES for 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is OSYHSALNNYNEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-16-7-8-19(24-14-16)26-20(28)9-10-23-21(22-2)25-15-17(18-6-5-13-29-18)27-11-3-4-12-27;/h5-8,13-14,17H,3-4,9-12,15H2,1-2H3,(H2,22,23,25)(H,24,26,28);1H.

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

3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111007840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).