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

C22H38IN5O — CID 111387502

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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111387502) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111387502
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN1CCC(C)CC1)NCc1ccccc1N1CCOCC1.I
• InChI: InChI=1S/C22H37N5O.HI/c1-19-8-12-26(13-9-19)11-5-10-24-22(23-2)25-18-20-6-3-4-7-21(20)27-14-16-28-17-15-27;/h3-4,6-7,19H,5,8-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: DRQMNXGSGBWDIK-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	2.93
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-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111387502) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1ccccc1N1CCOCC1.I.

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

The InChIKey is DRQMNXGSGBWDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-19-8-12-26(13-9-19)11-5-10-24-22(23-2)25-18-20-6-3-4-7-21(20)27-14-16-28-17-15-27;/h3-4,6-7,19H,5,8-18H2,1-2H3,(H2,23,24,25);1H.

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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111387502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).