2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

C23H32IN7O — CID 111767370

About 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111767370) has the molecular formula C23H32IN7O and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111767370
• Molecular Formula: C23H32IN7O
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc2ccccn12)NCc1ccccc1CN1CCOCC1.I
• InChI: InChI=1S/C23H31N7O.HI/c1-24-23(25-11-6-10-22-28-27-21-9-4-5-12-30(21)22)26-17-19-7-2-3-8-20(19)18-29-13-15-31-16-14-29;/h2-5,7-9,12H,6,10-11,13-18H2,1H3,(H2,24,25,26);1H
• InChIKey: ORSOBARTOKLUMY-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 79.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (CID 111767370) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc2ccccn12)NCc1ccccc1CN1CCOCC1.I.

What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is ORSOBARTOKLUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O.HI/c1-24-23(25-11-6-10-22-28-27-21-9-4-5-12-30(21)22)26-17-19-7-2-3-8-20(19)18-29-13-15-31-16-14-29;/h2-5,7-9,12H,6,10-11,13-18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111767370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).