N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C25H38IN3O2 — CID 109450222

About N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109450222) has the molecular formula C25H38IN3O2 and a molecular weight of 539.50 g/mol. Its IUPAC name is N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109450222
• Molecular Formula: C25H38IN3O2
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.20
• IUPAC Name: N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1C2Cc3ccccc3C12)N1CCC(OCC2CCCCO2)CC1.I
• InChI: InChI=1S/C25H37N3O2.HI/c1-2-26-25(27-16-23-22-15-18-7-3-4-9-21(18)24(22)23)28-12-10-19(11-13-28)30-17-20-8-5-6-14-29-20;/h3-4,7,9,19-20,22-24H,2,5-6,8,10-17H2,1H3,(H,26,27);1H
• InChIKey: BOCJTRQDFGWKTQ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 46.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109450222) is N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1C2Cc3ccccc3C12)N1CCC(OCC2CCCCO2)CC1.I.

What is the InChIKey of N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is BOCJTRQDFGWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2.HI/c1-2-26-25(27-16-23-22-15-18-7-3-4-9-21(18)24(22)23)28-12-10-19(11-13-28)30-17-20-8-5-6-14-29-20;/h3-4,7,9,19-20,22-24H,2,5-6,8,10-17H2,1H3,(H,26,27);1H.

What are the key properties of N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?

N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 539.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).