1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C19H27ClFIN4O — CID 111569294

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111569294) has the molecular formula C19H27ClFIN4O and a molecular weight of 508.81 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111569294
• Molecular Formula: C19H27ClFIN4O
• Molecular Weight: 508.81 g/mol
• Exact Mass: 508.09
• IUPAC Name: 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(C)c1ccc(F)cc1Cl.I
• InChI: InChI=1S/C19H26ClFN4O.HI/c1-6-22-18(23-10-17-25-12(2)13(3)26-17)24-11-19(4,5)15-8-7-14(21)9-16(15)20;/h7-9H,6,10-11H2,1-5H3,(H2,22,23,24);1H
• InChIKey: ALNRJPGRKAQTTO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.81
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111569294) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(C)(C)c1ccc(F)cc1Cl.I.

What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is ALNRJPGRKAQTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O.HI/c1-6-22-18(23-10-17-25-12(2)13(3)26-17)24-11-19(4,5)15-8-7-14(21)9-16(15)20;/h7-9H,6,10-11H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 508.81 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111569294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).