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

C24H42IN5O — CID 111313553

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

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111313553) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111313553
• Molecular Formula: C24H42IN5O
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(CN2CCCCC2C)cc1)NCC(C)(C)N1CCOCC1.I
• InChI: InChI=1S/C24H41N5O.HI/c1-20-7-5-6-12-28(20)18-22-10-8-21(9-11-22)17-26-23(25-4)27-19-24(2,3)29-13-15-30-16-14-29;/h8-11,20H,5-7,12-19H2,1-4H3,(H2,25,26,27);1H
• InChIKey: HNPHFAYYJJXBIN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	3.45
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-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111313553) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCCCC2C)cc1)NCC(C)(C)N1CCOCC1.I.

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

The InChIKey is HNPHFAYYJJXBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-20-7-5-6-12-28(20)18-22-10-8-21(9-11-22)17-26-23(25-4)27-19-24(2,3)29-13-15-30-16-14-29;/h8-11,20H,5-7,12-19H2,1-4H3,(H2,25,26,27);1H.

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

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.45, 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-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111313553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).