1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide

C25H43IN4O2 — CID 111997536

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111997536) has the molecular formula C25H43IN4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111997536
• Molecular Formula: C25H43IN4O2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.24
• IUPAC Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(O)CCCCC1)NCCCOC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C25H42N4O2.HI/c1-2-26-24(28-21-25(30)14-7-4-8-15-25)27-16-9-19-31-23-12-17-29(18-13-23)20-22-10-5-3-6-11-22;/h3,5-6,10-11,23,30H,2,4,7-9,12-21H2,1H3,(H2,26,27,28);1H
• InChIKey: KJWZFJYNXSXEBN-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide (CID 111997536) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)NCCCOC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?

The InChIKey is KJWZFJYNXSXEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2.HI/c1-2-26-24(28-21-25(30)14-7-4-8-15-25)27-16-9-19-31-23-12-17-29(18-13-23)20-22-10-5-3-6-11-22;/h3,5-6,10-11,23,30H,2,4,7-9,12-21H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide?

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111997536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).