N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C23H34IN5O2 — CID 111008126

About N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111008126) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
• PubChem CID: 111008126
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-24-23(25-13-12-22(29)27(2)18-19-9-4-3-5-10-19)26-17-20(21-11-8-16-30-21)28-14-6-7-15-28;/h3-5,8-11,16,20H,6-7,12-15,17-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: XUXGPXWAMXAPSZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
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 N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111008126) is N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

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

The canonical SMILES for N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is C/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is XUXGPXWAMXAPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-24-23(25-13-12-22(29)27(2)18-19-9-4-3-5-10-19)26-17-20(21-11-8-16-30-21)28-14-6-7-15-28;/h3-5,8-11,16,20H,6-7,12-15,17-18H2,1-2H3,(H2,24,25,26);1H.

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

N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111008126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).