1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H33IN4O2 — CID 111776747

About 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111776747) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111776747
• Molecular Formula: C21H33IN4O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1cccc(N2CC=CC2)c1.I
• InChI: InChI=1S/C21H32N4O2.HI/c1-22-21(23-10-6-13-26-17-20-9-5-14-27-20)24-16-18-7-4-8-19(15-18)25-11-2-3-12-25;/h2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H2,22,23,24);1H
• InChIKey: VKIJXJNEMMGEJO-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111776747) is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1cccc(N2CC=CC2)c1.I.

What is the InChIKey of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is VKIJXJNEMMGEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-22-21(23-10-6-13-26-17-20-9-5-14-27-20)24-16-18-7-4-8-19(15-18)25-11-2-3-12-25;/h2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111776747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).