1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H31F3IN3O2 — CID 110050739

About 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110050739) has the molecular formula C22H31F3IN3O2 and a molecular weight of 553.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110050739
• Molecular Formula: C22H31F3IN3O2
• Molecular Weight: 553.41 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: COCCC(C)(C)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.I
• InChI: InChI=1S/C22H30F3N3O2.HI/c1-21(2,10-13-29-3)16-28-20(26-11-9-19-8-5-12-30-19)27-15-17-6-4-7-18(14-17)22(23,24)25;/h4-8,12,14H,9-11,13,15-16H2,1-3H3,(H2,26,27,28);1H
• InChIKey: JMVMTAZYEBOZKR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 58.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	5.26
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-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 110050739) is 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is COCCC(C)(C)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JMVMTAZYEBOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O2.HI/c1-21(2,10-13-29-3)16-28-20(26-11-9-19-8-5-12-30-19)27-15-17-6-4-7-18(14-17)22(23,24)25;/h4-8,12,14H,9-11,13,15-16H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 553.41 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).