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

C17H19F3IN3O3 — CID 111091128

IUPAC2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)cc1.I
InChIInChI=1S/C17H18F3N3O3.HI/c1-25-13-8-4-12(5-9-13)23-16(21)22-10-15(24)11-2-6-14(7-3-11)26-17(18,19)20;/h2-9,15,24H,10H2,1H3,(H3,21,22,23);1H
InChIKeyGGWHYYOZLNRCQP-UHFFFAOYSA-N
MW497.26 g/mol
LogP3.67
Rot. Bonds6

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

2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111091128) has the molecular formula C17H19F3IN3O3 and a molecular weight of 497.26 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111091128
Molecular FormulaC17H19F3IN3O3
Molecular Weight497.26 g/mol
Exact Mass497.04
IUPAC Name2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)cc1.I
InChIInChI=1S/C17H18F3N3O3.HI/c1-25-13-8-4-12(5-9-13)23-16(21)22-10-15(24)11-2-6-14(7-3-11)26-17(18,19)20;/h2-9,15,24H,10H2,1H3,(H3,21,22,23);1H
InChIKeyGGWHYYOZLNRCQP-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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'}

Analyze 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide 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

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926143
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine
CID 111091127
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111058141
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058228
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111091128) is 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)cc1.I.
What is the InChIKey of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is GGWHYYOZLNRCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3.HI/c1-25-13-8-4-12(5-9-13)23-16(21)22-10-15(24)11-2-6-14(7-3-11)26-17(18,19)20;/h2-9,15,24H,10H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 497.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111091128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).