1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C19H28F3IN4O — CID 111295962

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295962) has the molecular formula C19H28F3IN4O and a molecular weight of 512.36 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111295962
• Molecular Formula: C19H28F3IN4O
• Molecular Weight: 512.36 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCC1CN2CCCC2CO1.I
• InChI: InChI=1S/C19H27F3N4O.HI/c1-23-18(25-11-17-12-26-10-2-3-16(26)13-27-17)24-9-8-14-4-6-15(7-5-14)19(20,21)22;/h4-7,16-17H,2-3,8-13H2,1H3,(H2,23,24,25);1H
• InChIKey: WFJMWEQZJYNGFV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	2.89
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295962) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCC1CN2CCCC2CO1.I.

What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The InChIKey is WFJMWEQZJYNGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O.HI/c1-23-18(25-11-17-12-26-10-2-3-16(26)13-27-17)24-9-8-14-4-6-15(7-5-14)19(20,21)22;/h4-7,16-17H,2-3,8-13H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 512.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).