1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C23H36IN5O2 — CID 111719389

About 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111719389) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111719389
• Molecular Formula: C23H36IN5O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cccnc1OCCOC.I
• InChI: InChI=1S/C23H35N5O2.HI/c1-19(28(3)18-20-9-6-5-7-10-20)12-14-26-23(24-2)27-17-21-11-8-13-25-22(21)30-16-15-29-4;/h5-11,13,19H,12,14-18H2,1-4H3,(H2,24,26,27);1H
• InChIKey: PGSDCSWMZZCAPY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111719389) is 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cccnc1OCCOC.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is PGSDCSWMZZCAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-19(28(3)18-20-9-6-5-7-10-20)12-14-26-23(24-2)27-17-21-11-8-13-25-22(21)30-16-15-29-4;/h5-11,13,19H,12,14-18H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111719389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).