2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H27F3IN3O4 — CID 111377039

IUPAC2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC(F)(F)F)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H26F3N3O4.HI/c1-25-20(26-10-9-14-5-7-16(8-6-14)31-21(22,23)24)27-13-15-11-17(28-2)19(30-4)18(12-15)29-3;/h5-8,11-12H,9-10,13H2,1-4H3,(H2,25,26,27);1H
InChIKeyCPCJFUQSLFYHPV-UHFFFAOYSA-N
MW569.36 g/mol
LogP4.14
Rot. Bonds9

About 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377039) has the molecular formula C21H27F3IN3O4 and a molecular weight of 569.36 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377039
Molecular FormulaC21H27F3IN3O4
Molecular Weight569.36 g/mol
Exact Mass569.10
IUPAC Name2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC(F)(F)F)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H26F3N3O4.HI/c1-25-20(26-10-9-14-5-7-16(8-6-14)31-21(22,23)24)27-13-15-11-17(28-2)19(30-4)18(12-15)29-3;/h5-8,11-12H,9-10,13H2,1-4H3,(H2,25,26,27);1H
InChIKeyCPCJFUQSLFYHPV-UHFFFAOYSA-N
XLogP4.14
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]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

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295846
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111344939
2-methyl-1-(2-naphthalen-1-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377039) is 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC(F)(F)F)cc1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CPCJFUQSLFYHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4.HI/c1-25-20(26-10-9-14-5-7-16(8-6-14)31-21(22,23)24)27-13-15-11-17(28-2)19(30-4)18(12-15)29-3;/h5-8,11-12H,9-10,13H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 569.36 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).