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

C22H38IN5O — CID 111910310

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

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910310) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111910310
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)(C)N1CC(C)OC(C)C1)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C22H37N5O.HI/c1-17-13-27(14-18(2)28-17)22(3,4)16-24-21(23-5)25-19-11-12-26(15-19)20-9-7-6-8-10-20;/h6-10,17-19H,11-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: WLKHPQQNAYYSTD-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	2.94
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)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910310) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCC(C)(C)N1CC(C)OC(C)C1)NC1CCN(c2ccccc2)C1.I.

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

The InChIKey is WLKHPQQNAYYSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-17-13-27(14-18(2)28-17)22(3,4)16-24-21(23-5)25-19-11-12-26(15-19)20-9-7-6-8-10-20;/h6-10,17-19H,11-16H2,1-5H3,(H2,23,24,25);1H.

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

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.94, 5 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)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).