1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

C25H34IN5O2 — CID 111583761

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (PubChem CID 111583761) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
• PubChem CID: 111583761
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCC1CCCN1Cc1ccccc1.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-26-25(28-17-21-8-5-14-30(21)18-19-6-3-2-4-7-19)27-13-15-32-22-10-11-23-20(16-22)9-12-24(31)29-23;/h2-4,6-7,10-11,16,21H,5,8-9,12-15,17-18H2,1H3,(H,29,31)(H2,26,27,28);1H
• InChIKey: YJFFNKIFCPYLPS-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
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 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide (CID 111583761) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCC1CCCN1Cc1ccccc1.I.

What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

The InChIKey is YJFFNKIFCPYLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-26-25(28-17-21-8-5-14-30(21)18-19-6-3-2-4-7-19)27-13-15-32-22-10-11-23-20(16-22)9-12-24(31)29-23;/h2-4,6-7,10-11,16,21H,5,8-9,12-15,17-18H2,1H3,(H,29,31)(H2,26,27,28);1H.

What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide?

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111583761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).