2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C25H37FIN5O — CID 111312227

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111312227) has the molecular formula C25H37FIN5O and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111312227
• Molecular Formula: C25H37FIN5O
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC(c1ccc(F)cc1)N1CCOCC1.I
• InChI: InChI=1S/C25H36FN5O.HI/c1-4-27-25(28-17-20-5-7-21(8-6-20)19-30(2)3)29-18-24(31-13-15-32-16-14-31)22-9-11-23(26)12-10-22;/h5-12,24H,4,13-19H2,1-3H3,(H2,27,28,29);1H
• InChIKey: GTJROBFATAKHPN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111312227) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC(c1ccc(F)cc1)N1CCOCC1.I.

What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is GTJROBFATAKHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O.HI/c1-4-27-25(28-17-20-5-7-21(8-6-20)19-30(2)3)29-18-24(31-13-15-32-16-14-31)22-9-11-23(26)12-10-22;/h5-12,24H,4,13-19H2,1-3H3,(H2,27,28,29);1H.

What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 569.51 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111312227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).