1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C23H35IN4O2 — CID 111236250

About 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111236250) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
• PubChem CID: 111236250
• Molecular Formula: C23H35IN4O2
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
• SMILES: COCC(C)N/C(=N\CCc1ccco1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H34N4O2.HI/c1-19(18-28-2)25-23(24-13-10-22-9-6-16-29-22)26-21-11-14-27(15-12-21)17-20-7-4-3-5-8-20;/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: LXHMHZNBZSOQIC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
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 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111236250) is 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(=N\CCc1ccco1)NC1CCN(Cc2ccccc2)CC1.I.

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

The InChIKey is LXHMHZNBZSOQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-19(18-28-2)25-23(24-13-10-22-9-6-16-29-22)26-21-11-14-27(15-12-21)17-20-7-4-3-5-8-20;/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H2,24,25,26);1H.

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

1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111236250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).