2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C21H24F3N3O3 — CID 111081304

IUPAC2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(C2(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)CCOCC2)cc1
InChIInChI=1S/C21H24F3N3O3/c1-28-17-6-2-15(3-7-17)20(10-12-29-13-11-20)14-26-19(25)27-16-4-8-18(9-5-16)30-21(22,23)24/h2-9H,10-14H2,1H3,(H3,25,26,27)
InChIKeyLVQDGGIKYKEFCU-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.07
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111081304) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111081304
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(C2(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)CCOCC2)cc1
InChIInChI=1S/C21H24F3N3O3/c1-28-17-6-2-15(3-7-17)20(10-12-29-13-11-20)14-26-19(25)27-16-4-8-18(9-5-16)30-21(22,23)24/h2-9H,10-14H2,1H3,(H3,25,26,27)
InChIKeyLVQDGGIKYKEFCU-UHFFFAOYSA-N
XLogP4.07
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]oxane-4-carboxamide
CID 119119363
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111805275
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080572
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
1-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111081304) is 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is COc1ccc(C2(C/N=C(\N)Nc3ccc(OC(F)(F)F)cc3)CCOCC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is LVQDGGIKYKEFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-28-17-6-2-15(3-7-17)20(10-12-29-13-11-20)14-26-19(25)27-16-4-8-18(9-5-16)30-21(22,23)24/h2-9H,10-14H2,1H3,(H3,25,26,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 423.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111081304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).