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

C21H37N5O2 — CID 109392636

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

2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 109392636) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 109392636
• Molecular Formula: C21H37N5O2
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.29
• IUPAC Name: 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide
• SMILES: CC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(CC(=O)NC(C)C)CC1
• InChI: InChI=1S/C21H37N5O2/c1-4-22-20(24-18-16-6-13-28-19(16)21(18)7-5-8-21)26-11-9-25(10-12-26)14-17(27)23-15(2)3/h15-16,18-19H,4-14H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: KILIZTCBRICAAB-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	1.05
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide (CID 109392636) is 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide.

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

The canonical SMILES for 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide is CC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(CC(=O)NC(C)C)CC1.

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

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

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

2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 391.56 g/mol, XLogP of 1.05, 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'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 109392636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).