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

C24H42IN5O — CID 111370802

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

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111370802) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111370802
• Molecular Formula: C24H42IN5O
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN1CCCCC1C)NCc1cccc(CN2CCOC(C)C2)c1.I
• InChI: InChI=1S/C24H41N5O.HI/c1-20-8-4-5-12-29(20)13-7-11-26-24(25-3)27-17-22-9-6-10-23(16-22)19-28-14-15-30-21(2)18-28;/h6,9-10,16,20-21H,4-5,7-8,11-15,17-19H2,1-3H3,(H2,25,26,27);1H
• InChIKey: YCOLVOWRZFFEMI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• 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': '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 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111370802) is 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCCCC1C)NCc1cccc(CN2CCOC(C)C2)c1.I.

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

The InChIKey is YCOLVOWRZFFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-20-8-4-5-12-29(20)13-7-11-26-24(25-3)27-17-22-9-6-10-23(16-22)19-28-14-15-30-21(2)18-28;/h6,9-10,16,20-21H,4-5,7-8,11-15,17-19H2,1-3H3,(H2,25,26,27);1H.

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

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111370802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).