1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide

C22H37IN4O2 — CID 110056085

About 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110056085) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110056085
• Molecular Formula: C22H37IN4O2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\CC2CCOC2)NC2CCN(CC3CCCC3)C2)c1
• InChI: InChI=1S/C22H36N4O2.HI/c1-2-5-18(4-1)15-26-11-8-20(16-26)25-22(24-14-19-9-13-27-17-19)23-10-7-21-6-3-12-28-21;/h3,6,12,18-20H,1-2,4-5,7-11,13-17H2,(H2,23,24,25);1H
• InChIKey: ITPYTEZBUVBJFT-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.28
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-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 110056085) is 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\CC2CCOC2)NC2CCN(CC3CCCC3)C2)c1.

What is the InChIKey of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is ITPYTEZBUVBJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-2-5-18(4-1)15-26-11-8-20(16-26)25-22(24-14-19-9-13-27-17-19)23-10-7-21-6-3-12-28-21;/h3,6,12,18-20H,1-2,4-5,7-11,13-17H2,(H2,23,24,25);1H.

What are the key properties of 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110056085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).