1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C21H36IN5O — CID 111910316

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910316) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111910316
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN1CC(C)OC(C)C1)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C21H35N5O.HI/c1-17-14-25(15-18(2)27-17)12-7-11-23-21(22-3)24-19-10-13-26(16-19)20-8-5-4-6-9-20;/h4-6,8-9,17-19H,7,10-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PYAJKIRZLBGVHL-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.55
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910316) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCCCN1CC(C)OC(C)C1)NC1CCN(c2ccccc2)C1.I.

What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is PYAJKIRZLBGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-17-14-25(15-18(2)27-17)12-7-11-23-21(22-3)24-19-10-13-26(16-19)20-8-5-4-6-9-20;/h4-6,8-9,17-19H,7,10-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).