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

C22H39FIN5O — CID 111831421

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111831421) has the molecular formula C22H39FIN5O and a molecular weight of 535.49 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111831421
• Molecular Formula: C22H39FIN5O
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C22H38FN5O.HI/c1-6-24-22(26-13-20-16-28(9-10-29-20)14-17(2)3)25-12-18-7-8-21(23)19(11-18)15-27(4)5;/h7-8,11,17,20H,6,9-10,12-16H2,1-5H3,(H2,24,25,26);1H
• InChIKey: GJLUNPPSLBPDRO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	2.92
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-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111831421) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCC1CN(CC(C)C)CCO1.I.

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

The InChIKey is GJLUNPPSLBPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5O.HI/c1-6-24-22(26-13-20-16-28(9-10-29-20)14-17(2)3)25-12-18-7-8-21(23)19(11-18)15-27(4)5;/h7-8,11,17,20H,6,9-10,12-16H2,1-5H3,(H2,24,25,26);1H.

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 535.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111831421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).