2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide

C25H39IN4O2 — CID 110054479

About 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110054479) has the molecular formula C25H39IN4O2 and a molecular weight of 554.52 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110054479
• Molecular Formula: C25H39IN4O2
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccccc2C)CC1.I
• InChI: InChI=1S/C25H38N4O2.HI/c1-3-30-18-7-14-26-25(27-15-11-24-10-6-19-31-24)28-23-12-16-29(17-13-23)20-22-9-5-4-8-21(22)2;/h4-6,8-10,19,23H,3,7,11-18,20H2,1-2H3,(H2,26,27,28);1H
• InChIKey: AYHCKTKLDFEMAO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide (CID 110054479) is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)NC1CCN(Cc2ccccc2C)CC1.I.

What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is AYHCKTKLDFEMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2.HI/c1-3-30-18-7-14-26-25(27-15-11-24-10-6-19-31-24)28-23-12-16-29(17-13-23)20-22-9-5-4-8-21(22)2;/h4-6,8-10,19,23H,3,7,11-18,20H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide?

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110054479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).