2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C22H40IN5O2 — CID 109402806

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

2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 109402806) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
• PubChem CID: 109402806
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
• SMILES: CC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(CC(=O)NC(C)C)CC1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-4-23-21(27-12-10-26(11-13-27)15-18(28)24-16(2)3)25-19-17-7-14-29-20(17)22(19)8-5-6-9-22;/h16-17,19-20H,4-15H2,1-3H3,(H,23,25)(H,24,28);1H
• InChIKey: KZCQDSIOLBJHHV-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
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)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?

The IUPAC name of 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 109402806) is 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

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

The canonical SMILES for 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is CC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(CC(=O)NC(C)C)CC1.I.

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

The InChIKey is KZCQDSIOLBJHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-4-23-21(27-12-10-26(11-13-27)15-18(28)24-16(2)3)25-19-17-7-14-29-20(17)22(19)8-5-6-9-22;/h16-17,19-20H,4-15H2,1-3H3,(H,23,25)(H,24,28);1H.

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

2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 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)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 109402806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).