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

C22H39IN6O — CID 111387474

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

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111387474) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111387474
• Molecular Formula: C22H39IN6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCOCC1)NCCCN1CCC(C)CC1.I
• InChI: InChI=1S/C22H38N6O.HI/c1-3-23-22(25-10-5-11-27-12-7-19(2)8-13-27)26-18-20-6-4-9-24-21(20)28-14-16-29-17-15-28;/h4,6,9,19H,3,5,7-8,10-18H2,1-2H3,(H2,23,25,26);1H
• InChIKey: JBBVVHJAPYKHCZ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	2.71
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-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111387474) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)NCCCN1CCC(C)CC1.I.

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

The InChIKey is JBBVVHJAPYKHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-3-23-22(25-10-5-11-27-12-7-19(2)8-13-27)26-18-20-6-4-9-24-21(20)28-14-16-29-17-15-28;/h4,6,9,19H,3,5,7-8,10-18H2,1-2H3,(H2,23,25,26);1H.

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

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111387474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).