2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C17H19F3IN3O3 — CID 111598507

IUPAC2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cc1O.I
InChIInChI=1S/C17H18F3N3O3.HI/c1-25-15-7-4-12(8-14(15)24)10-23-16(21)22-9-11-2-5-13(6-3-11)26-17(18,19)20;/h2-8,24H,9-10H2,1H3,(H3,21,22,23);1H
InChIKeyNNNZGOIUZVUZHZ-UHFFFAOYSA-N
MW497.26 g/mol
LogP3.52
Rot. Bonds6

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

2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111598507) has the molecular formula C17H19F3IN3O3 and a molecular weight of 497.26 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111598507
Molecular FormulaC17H19F3IN3O3
Molecular Weight497.26 g/mol
Exact Mass497.04
IUPAC Name2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cc1O.I
InChIInChI=1S/C17H18F3N3O3.HI/c1-25-15-7-4-12(8-14(15)24)10-23-16(21)22-9-11-2-5-13(6-3-11)26-17(18,19)20;/h2-8,24H,9-10H2,1H3,(H3,21,22,23);1H
InChIKeyNNNZGOIUZVUZHZ-UHFFFAOYSA-N
XLogP3.52
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.26
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110914392
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111598507) is 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cc1O.I.
What is the InChIKey of 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NNNZGOIUZVUZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3.HI/c1-25-15-7-4-12(8-14(15)24)10-23-16(21)22-9-11-2-5-13(6-3-11)26-17(18,19)20;/h2-8,24H,9-10H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.26 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).