2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C20H36IN5O2 — CID 111937066

About 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111937066) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
• PubChem CID: 111937066
• Molecular Formula: C20H36IN5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NCc1ccco1)NCC(C(C)C)N1CCCCCC1.I
• InChI: InChI=1S/C20H35N5O2.HI/c1-16(2)18(25-10-6-4-5-7-11-25)14-23-20(21-3)24-15-19(26)22-13-17-9-8-12-27-17;/h8-9,12,16,18H,4-7,10-11,13-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
• InChIKey: WWZCTDVIVUVYEB-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	2.58
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 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111937066) is 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)NCC(C(C)C)N1CCCCCC1.I.

What is the InChIKey of 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

The InChIKey is WWZCTDVIVUVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-16(2)18(25-10-6-4-5-7-11-25)14-23-20(21-3)24-15-19(26)22-13-17-9-8-12-27-17;/h8-9,12,16,18H,4-7,10-11,13-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H.

What are the key properties of 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?

2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111937066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).