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

C24H41IN4O2 — CID 111407270

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

2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407270) has the molecular formula C24H41IN4O2 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111407270
• Molecular Formula: C24H41IN4O2
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN1CCCC(C)C1.I
• InChI: InChI=1S/C24H40N4O2.HI/c1-20-8-5-13-28(17-20)18-22-10-4-3-9-21(22)16-27-24(25-2)26-12-7-14-29-19-23-11-6-15-30-23;/h3-4,9-10,20,23H,5-8,11-19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: LJHKQKAEVILZBF-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 58.12 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	544.52
LogP ≤ 5	3.79
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-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407270) is 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1ccccc1CN1CCCC(C)C1.I.

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

The InChIKey is LJHKQKAEVILZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2.HI/c1-20-8-5-13-28(17-20)18-22-10-4-3-9-21(22)16-27-24(25-2)26-12-7-14-29-19-23-11-6-15-30-23;/h3-4,9-10,20,23H,5-8,11-19H2,1-2H3,(H2,25,26,27);1H.

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

2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 544.52 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).