2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H38IN5O — CID 111411580

About 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411580) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111411580
• Molecular Formula: C26H38IN5O
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccccc1N1CCOCC1.I
• InChI: InChI=1S/C26H37N5O.HI/c1-27-26(29-20-24-7-3-4-8-25(24)31-15-17-32-18-16-31)28-19-22-9-11-23(12-10-22)21-30-13-5-2-6-14-30;/h3-4,7-12H,2,5-6,13-21H2,1H3,(H2,27,28,29);1H
• InChIKey: SLMCUKNRPUUQMI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	3.99
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-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411580) is 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccccc1N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is SLMCUKNRPUUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-27-26(29-20-24-7-3-4-8-25(24)31-15-17-32-18-16-31)28-19-22-9-11-23(12-10-22)21-30-13-5-2-6-14-30;/h3-4,7-12H,2,5-6,13-21H2,1H3,(H2,27,28,29);1H.

What are the key properties of 2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.99, 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-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).