1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H44IN5O — CID 111691249

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111691249) has the molecular formula C24H44IN5O and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111691249
• Molecular Formula: C24H44IN5O
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(CN2CCOC(C)C2)c1.I
• InChI: InChI=1S/C24H43N5O.HI/c1-19(2)29(20(3)4)12-8-11-26-24(25-6)27-16-22-9-7-10-23(15-22)18-28-13-14-30-21(5)17-28;/h7,9-10,15,19-21H,8,11-14,16-18H2,1-6H3,(H2,25,26,27);1H
• InChIKey: LYGAUSXRUBJOCE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111691249) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(CN2CCOC(C)C2)c1.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is LYGAUSXRUBJOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O.HI/c1-19(2)29(20(3)4)12-8-11-26-24(25-6)27-16-22-9-7-10-23(15-22)18-28-13-14-30-21(5)17-28;/h7,9-10,15,19-21H,8,11-14,16-18H2,1-6H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 545.55 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111691249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).