N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C24H36IN5O2 — CID 111007544

About N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111007544) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111007544
• Molecular Formula: C24H36IN5O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCC2)cc1.I
• InChI: InChI=1S/C24H35N5O2.HI/c1-4-18(2)28-23(30)20-11-9-19(10-12-20)16-26-24(25-3)27-17-21(22-8-7-15-31-22)29-13-5-6-14-29;/h7-12,15,18,21H,4-6,13-14,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H
• InChIKey: JWSYHRHDAHXACE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.93
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 N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111007544) is N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCC2)cc1.I.

What is the InChIKey of N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is JWSYHRHDAHXACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-4-18(2)28-23(30)20-11-9-19(10-12-20)16-26-24(25-3)27-17-21(22-8-7-15-31-22)29-13-5-6-14-29;/h7-12,15,18,21H,4-6,13-14,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H.

What are the key properties of N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111007544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).