1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C23H37IN6O2 — CID 111952976

About 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952976) has the molecular formula C23H37IN6O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111952976
• Molecular Formula: C23H37IN6O2
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C23H36N6O2.HI/c1-5-24-23(26-17-21-18(2)27-28(4)19(21)3)25-16-20-8-6-7-9-22(20)31-15-12-29-10-13-30-14-11-29;/h6-9H,5,10-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: VXYXDSSGXAMWGL-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 75.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952976) is 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1c(C)nn(C)c1C.I.

What is the InChIKey of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is VXYXDSSGXAMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2.HI/c1-5-24-23(26-17-21-18(2)27-28(4)19(21)3)25-16-20-8-6-7-9-22(20)31-15-12-29-10-13-30-14-11-29;/h6-9H,5,10-17H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).