3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

C24H40IN5O2 — CID 111325073

About 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111325073) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• PubChem CID: 111325073
• Molecular Formula: C24H40IN5O2
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.22
• IUPAC Name: 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
• SMILES: C/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1.I
• InChI: InChI=1S/C24H39N5O2.HI/c1-25-24(26-12-8-15-29-13-4-2-3-5-14-29)28-18-20-9-6-10-21(17-20)23(30)27-19-22-11-7-16-31-22;/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H,27,30)(H2,25,26,28);1H
• InChIKey: DLRZPUBHWGUPHI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 77.99 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	557.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111325073) is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

What is the SMILES notation for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The canonical SMILES for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1.I.

What is the InChIKey of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

The InChIKey is DLRZPUBHWGUPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-25-24(26-12-8-15-29-13-4-2-3-5-14-29)28-18-20-9-6-10-21(17-20)23(30)27-19-22-11-7-16-31-22;/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H,27,30)(H2,25,26,28);1H.

What are the key properties of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?

3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111325073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).