2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H19F3IN3O2 — CID 111079128

IUPAC2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)ccc1C.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-11-3-4-12(9-15(11)24-2)10-22-16(21)23-13-5-7-14(8-6-13)25-17(18,19)20;/h3-9H,10H2,1-2H3,(H3,21,22,23);1H
InChIKeyDQXVOAOFPDTLJQ-UHFFFAOYSA-N
MW481.26 g/mol
LogP4.45
Rot. Bonds5

About 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111079128) has the molecular formula C17H19F3IN3O2 and a molecular weight of 481.26 g/mol. Its IUPAC name is 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111079128
Molecular FormulaC17H19F3IN3O2
Molecular Weight481.26 g/mol
Exact Mass481.05
IUPAC Name2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)ccc1C.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-11-3-4-12(9-15(11)24-2)10-22-16(21)23-13-5-7-14(8-6-13)25-17(18,19)20;/h3-9H,10H2,1-2H3,(H3,21,22,23);1H
InChIKeyDQXVOAOFPDTLJQ-UHFFFAOYSA-N
XLogP4.45
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111079128) is 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is COc1cc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)ccc1C.I.
What is the InChIKey of 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is DQXVOAOFPDTLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.HI/c1-11-3-4-12(9-15(11)24-2)10-22-16(21)23-13-5-7-14(8-6-13)25-17(18,19)20;/h3-9H,10H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 481.26 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111079128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).