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

C21H37FIN5O — CID 111313373

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

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111313373) has the molecular formula C21H37FIN5O and a molecular weight of 521.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111313373
• Molecular Formula: C21H37FIN5O
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1cccc(F)c1)N(C)C.I
• InChI: InChI=1S/C21H36FN5O.HI/c1-6-23-20(25-16-21(2,3)27-10-12-28-13-11-27)24-15-19(26(4)5)17-8-7-9-18(22)14-17;/h7-9,14,19H,6,10-13,15-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: QMQUQTOQDYUNGV-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	2.71
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 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111313373) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1cccc(F)c1)N(C)C.I.

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

The InChIKey is QMQUQTOQDYUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O.HI/c1-6-23-20(25-16-21(2,3)27-10-12-28-13-11-27)24-15-19(26(4)5)17-8-7-9-18(22)14-17;/h7-9,14,19H,6,10-13,15-16H2,1-5H3,(H2,23,24,25);1H.

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

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 521.46 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111313373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).