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

C23H35IN4O2 — CID 109401814

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

4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109401814) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109401814
• Molecular Formula: C23H35IN4O2
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.18
• IUPAC Name: 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccc(OC)cc2)CC1.I
• InChI: InChI=1S/C23H34N4O2.HI/c1-24-22(25-20-19-9-16-29-21(19)23(20)10-3-4-11-23)27-14-12-26(13-15-27)17-5-7-18(28-2)8-6-17;/h5-8,19-21H,3-4,9-16H2,1-2H3,(H,24,25);1H
• InChIKey: XELFVEZBGDWPRJ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• 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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (CID 109401814) is 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccc(OC)cc2)CC1.I.

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

The InChIKey is XELFVEZBGDWPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-24-22(25-20-19-9-16-29-21(19)23(20)10-3-4-11-23)27-14-12-26(13-15-27)17-5-7-18(28-2)8-6-17;/h5-8,19-21H,3-4,9-16H2,1-2H3,(H,24,25);1H.

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

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

Where does this data come from?

All data for 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).