1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C23H29FIN5O — CID 111980664

About 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111980664) has the molecular formula C23H29FIN5O and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111980664
• Molecular Formula: C23H29FIN5O
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.14
• IUPAC Name: 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCN(C)Cc1ccc(F)cc1.I
• InChI: InChI=1S/C23H28FN5O.HI/c1-3-25-23(26-13-14-29(2)16-18-9-11-20(24)12-10-18)27-15-21-17-30-22(28-21)19-7-5-4-6-8-19;/h4-12,17H,3,13-16H2,1-2H3,(H2,25,26,27);1H
• InChIKey: NDBXYWOSYFTJIJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	4.29
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-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111980664) is 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCN(C)Cc1ccc(F)cc1.I.

What is the InChIKey of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is NDBXYWOSYFTJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O.HI/c1-3-25-23(26-13-14-29(2)16-18-9-11-20(24)12-10-18)27-15-21-17-30-22(28-21)19-7-5-4-6-8-19;/h4-12,17H,3,13-16H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 537.42 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111980664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).