1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H26F4IN3O — CID 111267316

IUPAC1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C(F)(F)F)c1)NCC1(c2cccc(F)c2)CCOCC1.I
InChIInChI=1S/C22H25F4N3O.HI/c1-27-20(28-14-16-4-2-6-18(12-16)22(24,25)26)29-15-21(8-10-30-11-9-21)17-5-3-7-19(23)13-17;/h2-7,12-13H,8-11,14-15H2,1H3,(H2,27,28,29);1H
InChIKeyKUNOEIZKSDNSPN-UHFFFAOYSA-N
MW551.37 g/mol
LogP4.88
Rot. Bonds5

About 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267316) has the molecular formula C22H26F4IN3O and a molecular weight of 551.37 g/mol. Its IUPAC name is 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111267316
Molecular FormulaC22H26F4IN3O
Molecular Weight551.37 g/mol
Exact Mass551.11
IUPAC Name1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C(F)(F)F)c1)NCC1(c2cccc(F)c2)CCOCC1.I
InChIInChI=1S/C22H25F4N3O.HI/c1-27-20(28-14-16-4-2-6-18(12-16)22(24,25)26)29-15-21(8-10-30-11-9-21)17-5-3-7-19(23)13-17;/h2-7,12-13H,8-11,14-15H2,1H3,(H2,27,28,29);1H
InChIKeyKUNOEIZKSDNSPN-UHFFFAOYSA-N
XLogP4.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.37
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111892695
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847516
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267316) is 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C(F)(F)F)c1)NCC1(c2cccc(F)c2)CCOCC1.I.
What is the InChIKey of 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KUNOEIZKSDNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O.HI/c1-27-20(28-14-16-4-2-6-18(12-16)22(24,25)26)29-15-21(8-10-30-11-9-21)17-5-3-7-19(23)13-17;/h2-7,12-13H,8-11,14-15H2,1H3,(H2,27,28,29);1H.
What are the key properties of 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.37 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).