N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide

C23H35IN4O2 — CID 109392077

About N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide

N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109392077) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109392077
• Molecular Formula: C23H35IN4O2
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.18
• IUPAC Name: N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C23H34N4O2.HI/c1-3-24-22(25-20-19-8-15-29-21(19)23(20)9-5-10-23)27-13-11-26(12-14-27)17-6-4-7-18(16-17)28-2;/h4,6-7,16,19-21H,3,5,8-15H2,1-2H3,(H,24,25);1H
• InChIKey: MRFFYNFDZBZBEP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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 N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide (CID 109392077) is N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide is CC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(c2cccc(OC)c2)CC1.I.

What is the InChIKey of N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is MRFFYNFDZBZBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-3-24-22(25-20-19-8-15-29-21(19)23(20)9-5-10-23)27-13-11-26(12-14-27)17-6-4-7-18(16-17)28-2;/h4,6-7,16,19-21H,3,5,8-15H2,1-2H3,(H,24,25);1H.

What are the key properties of N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109392077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).