2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C21H27F3IN3O3 — CID 111837366

IUPAC2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(OC)cc(OC)cc1OC)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C21H26F3N3O3.HI/c1-25-20(27-13-14-6-5-7-15(10-14)21(22,23)24)26-9-8-17-18(29-3)11-16(28-2)12-19(17)30-4;/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,26,27);1H
InChIKeyBOFKCAKQOZLVAD-UHFFFAOYSA-N
MW553.36 g/mol
LogP4.26
Rot. Bonds8

About 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111837366) has the molecular formula C21H27F3IN3O3 and a molecular weight of 553.36 g/mol. Its IUPAC name is 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111837366
Molecular FormulaC21H27F3IN3O3
Molecular Weight553.36 g/mol
Exact Mass553.10
IUPAC Name2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(OC)cc(OC)cc1OC)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C21H26F3N3O3.HI/c1-25-20(27-13-14-6-5-7-15(10-14)21(22,23)24)26-9-8-17-18(29-3)11-16(28-2)12-19(17)30-4;/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,26,27);1H
InChIKeyBOFKCAKQOZLVAD-UHFFFAOYSA-N
XLogP4.26
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.36
LogP ≤ 54.26
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268488
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111267537
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111201841
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 109401963
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111176271
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111836520
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111194547
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109391967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111837366) is 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c(OC)cc(OC)cc1OC)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BOFKCAKQOZLVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3.HI/c1-25-20(27-13-14-6-5-7-15(10-14)21(22,23)24)26-9-8-17-18(29-3)11-16(28-2)12-19(17)30-4;/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 553.36 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111837366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).