2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H36IN5O2 — CID 111315703

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111315703) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111315703
• Molecular Formula: C22H36IN5O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(CN2CCCC2=O)cc1)NCC(C)(C)N1CCOCC1.I
• InChI: InChI=1S/C22H35N5O2.HI/c1-22(2,27-11-13-29-14-12-27)17-25-21(23-3)24-15-18-6-8-19(9-7-18)16-26-10-4-5-20(26)28;/h6-9H,4-5,10-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UDQZGDGFXSYRCZ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.20
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 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111315703) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCCC2=O)cc1)NCC(C)(C)N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is UDQZGDGFXSYRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-22(2,27-11-13-29-14-12-27)17-25-21(23-3)24-15-18-6-8-19(9-7-18)16-26-10-4-5-20(26)28;/h6-9H,4-5,10-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111315703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).