2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C21H38IN5O — CID 111401946

About 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401946) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111401946
• Molecular Formula: C21H38IN5O
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC(C)C)NCc1ccc(N2CCC(C)CC2)nc1.I
• InChI: InChI=1S/C21H37N5O.HI/c1-17(2)16-27-13-5-10-23-21(22-4)25-15-19-6-7-20(24-14-19)26-11-8-18(3)9-12-26;/h6-7,14,17-18H,5,8-13,15-16H2,1-4H3,(H2,22,23,25);1H
• InChIKey: IGEVXBJLUQUZMW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.66
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-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401946) is 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1ccc(N2CCC(C)CC2)nc1.I.

What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The InChIKey is IGEVXBJLUQUZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-17(2)16-27-13-5-10-23-21(22-4)25-15-19-6-7-20(24-14-19)26-11-8-18(3)9-12-26;/h6-7,14,17-18H,5,8-13,15-16H2,1-4H3,(H2,22,23,25);1H.

What are the key properties of 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).