1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C25H37IN4O2 — CID 111007094

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111007094) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111007094
• Molecular Formula: C25H37IN4O2
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1ccco1)N1CCCC1)NCC1(c2ccccc2C)CCOCC1.I
• InChI: InChI=1S/C25H36N4O2.HI/c1-20-8-3-4-9-21(20)25(11-16-30-17-12-25)19-28-24(26-2)27-18-22(23-10-7-15-31-23)29-13-5-6-14-29;/h3-4,7-10,15,22H,5-6,11-14,16-19H2,1-2H3,(H2,26,27,28);1H
• InChIKey: LBUAYSKXCRUSLJ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.26
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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111007094) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC(c1ccco1)N1CCCC1)NCC1(c2ccccc2C)CCOCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is LBUAYSKXCRUSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-20-8-3-4-9-21(20)25(11-16-30-17-12-25)19-28-24(26-2)27-18-22(23-10-7-15-31-23)29-13-5-6-14-29;/h3-4,7-10,15,22H,5-6,11-14,16-19H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111007094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).