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

C22H27F3IN3O — CID 110952419

IUPAC1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.I
InChIInChI=1S/C22H26F3N3O.HI/c1-26-20(27-15-17-6-3-2-4-7-17)28-16-21(10-12-29-13-11-21)18-8-5-9-19(14-18)22(23,24)25;/h2-9,14H,10-13,15-16H2,1H3,(H2,26,27,28);1H
InChIKeyYEKQEFSDRUEPIQ-UHFFFAOYSA-N
MW533.38 g/mol
LogP4.74
Rot. Bonds5

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

1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 110952419) has the molecular formula C22H27F3IN3O and a molecular weight of 533.38 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID110952419
Molecular FormulaC22H27F3IN3O
Molecular Weight533.38 g/mol
Exact Mass533.12
IUPAC Name1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.I
InChIInChI=1S/C22H26F3N3O.HI/c1-26-20(27-15-17-6-3-2-4-7-17)28-16-21(10-12-29-13-11-21)18-8-5-9-19(14-18)22(23,24)25;/h2-9,14H,10-13,15-16H2,1H3,(H2,26,27,28);1H
InChIKeyYEKQEFSDRUEPIQ-UHFFFAOYSA-N
XLogP4.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.74
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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111892695
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
N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875242
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
N-methyl-3-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111687262
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide (CID 110952419) is 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is YEKQEFSDRUEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O.HI/c1-26-20(27-15-17-6-3-2-4-7-17)28-16-21(10-12-29-13-11-21)18-8-5-9-19(14-18)22(23,24)25;/h2-9,14H,10-13,15-16H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 533.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110952419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).