2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

C21H31F3IN5O — CID 111711728

About 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (PubChem CID 111711728) has the molecular formula C21H31F3IN5O and a molecular weight of 553.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• PubChem CID: 111711728
• Molecular Formula: C21H31F3IN5O
• Molecular Weight: 553.41 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc(C(C)C)no1)NCCC(C)c1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C21H30F3N5O.HI/c1-14(2)19-28-18(30-29-19)9-6-11-26-20(25-4)27-12-10-15(3)16-7-5-8-17(13-16)21(22,23)24;/h5,7-8,13-15H,6,9-12H2,1-4H3,(H2,25,26,27);1H
• InChIKey: CHQMRONPFURMMF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 75.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (CID 111711728) is 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C(C)C)no1)NCCC(C)c1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The InChIKey is CHQMRONPFURMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O.HI/c1-14(2)19-28-18(30-29-19)9-6-11-26-20(25-4)27-12-10-15(3)16-7-5-8-17(13-16)21(22,23)24;/h5,7-8,13-15H,6,9-12H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide has a molecular weight of 553.41 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111711728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).