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

C26H38IN5O — CID 111910218

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

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910218) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111910218
• Molecular Formula: C26H38IN5O
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1CN1CC(C)OC(C)C1)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C26H37N5O.HI/c1-20-16-30(17-21(2)32-20)18-23-10-8-7-9-22(23)15-28-26(27-3)29-24-13-14-31(19-24)25-11-5-4-6-12-25;/h4-12,20-21,24H,13-19H2,1-3H3,(H2,27,28,29);1H
• InChIKey: LJQKZHQYDKXDSX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	3.86
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-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910218) is 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN1CC(C)OC(C)C1)NC1CCN(c2ccccc2)C1.I.

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

The InChIKey is LJQKZHQYDKXDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-20-16-30(17-21(2)32-20)18-23-10-8-7-9-22(23)15-28-26(27-3)29-24-13-14-31(19-24)25-11-5-4-6-12-25;/h4-12,20-21,24H,13-19H2,1-3H3,(H2,27,28,29);1H.

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

1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).