2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide

C21H38IN5O2 — CID 109405128

About 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide

2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (PubChem CID 109405128) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
• PubChem CID: 109405128
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
• SMILES: CC/N=C(\NC1CCN(CC(=O)NC)CC1)NC1C2CCOC2C12CCCC2.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-3-23-20(24-15-6-11-26(12-7-15)14-17(27)22-2)25-18-16-8-13-28-19(16)21(18)9-4-5-10-21;/h15-16,18-19H,3-14H2,1-2H3,(H,22,27)(H2,23,24,25);1H
• InChIKey: ZLCOMYNOSOUQKU-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	1.72
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-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?

The IUPAC name of 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (CID 109405128) is 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide.

What is the SMILES notation for 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?

The canonical SMILES for 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide is CC/N=C(\NC1CCN(CC(=O)NC)CC1)NC1C2CCOC2C12CCCC2.I.

What is the InChIKey of 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?

The InChIKey is ZLCOMYNOSOUQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-3-23-20(24-15-6-11-26(12-7-15)14-17(27)22-2)25-18-16-8-13-28-19(16)21(18)9-4-5-10-21;/h15-16,18-19H,3-14H2,1-2H3,(H,22,27)(H2,23,24,25);1H.

What are the key properties of 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?

2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide is sourced from PubChem (CID 109405128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).