N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

C21H27IN4O4 — CID 111379398

About N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111379398) has the molecular formula C21H27IN4O4 and a molecular weight of 526.38 g/mol. Its IUPAC name is N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
• PubChem CID: 111379398
• Molecular Formula: C21H27IN4O4
• Molecular Weight: 526.38 g/mol
• Exact Mass: 526.11
• IUPAC Name: N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1cccc(OC)c1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C21H26N4O4.HI/c1-22-21(24-9-8-15-6-7-18-19(12-15)29-14-28-18)25-11-10-23-20(26)16-4-3-5-17(13-16)27-2;/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
• InChIKey: UHKMUJMSVCHULX-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 93.21 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	526.38
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111379398) is N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The InChIKey is UHKMUJMSVCHULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.HI/c1-22-21(24-9-8-15-6-7-18-19(12-15)29-14-28-18)25-11-10-23-20(26)16-4-3-5-17(13-16)27-2;/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,26)(H2,22,24,25);1H.

What are the key properties of N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?

N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 526.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111379398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).