1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C25H37IN6O — CID 111374424

About 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111374424) has the molecular formula C25H37IN6O and a molecular weight of 564.52 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111374424
• Molecular Formula: C25H37IN6O
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.21
• IUPAC Name: 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCc1ccccc1CN1CCOCC1.I
• InChI: InChI=1S/C25H36N6O.HI/c1-2-26-25(28-18-21-9-10-27-24(17-21)31-11-5-6-12-31)29-19-22-7-3-4-8-23(22)20-30-13-15-32-16-14-30;/h3-4,7-10,17H,2,5-6,11-16,18-20H2,1H3,(H2,26,28,29);1H
• InChIKey: VLEVNUDDCCEOGG-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111374424) is 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCc1ccccc1CN1CCOCC1.I.

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

The InChIKey is VLEVNUDDCCEOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O.HI/c1-2-26-25(28-18-21-9-10-27-24(17-21)31-11-5-6-12-31)29-19-22-7-3-4-8-23(22)20-30-13-15-32-16-14-30;/h3-4,7-10,17H,2,5-6,11-16,18-20H2,1H3,(H2,26,28,29);1H.

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

1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 564.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).