1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H41IN6O — CID 111653711

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111653711) has the molecular formula C22H41IN6O and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111653711
• Molecular Formula: C22H41IN6O
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.24
• IUPAC Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H40N6O.HI/c1-5-23-22(24-11-15-27(3)12-6-16-29-4)26-18-20-7-8-21(25-17-20)28-13-9-19(2)10-14-28;/h7-8,17,19H,5-6,9-16,18H2,1-4H3,(H2,23,24,26);1H
• InChIKey: HFLHLRMLSMWGSY-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	2.96
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-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111653711) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCN(C)CCCOC.I.

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

The InChIKey is HFLHLRMLSMWGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O.HI/c1-5-23-22(24-11-15-27(3)12-6-16-29-4)26-18-20-7-8-21(25-17-20)28-13-9-19(2)10-14-28;/h7-8,17,19H,5-6,9-16,18H2,1-4H3,(H2,23,24,26);1H.

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

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 532.52 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111653711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).