2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C21H28F3IN6 — CID 111268202

IUPAC2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C21H27F3N6.HI/c1-25-20(27-13-16-4-3-5-18(12-16)21(22,23)24)28-15-17-6-7-19(26-14-17)30-10-8-29(2)9-11-30;/h3-7,12,14H,8-11,13,15H2,1-2H3,(H2,25,27,28);1H
InChIKeyOCVPKIYPJDGCAA-UHFFFAOYSA-N
MW548.40 g/mol
LogP3.34
Rot. Bonds5

About 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268202) has the molecular formula C21H28F3IN6 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111268202
Molecular FormulaC21H28F3IN6
Molecular Weight548.40 g/mol
Exact Mass548.14
IUPAC Name2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C21H27F3N6.HI/c1-25-20(27-13-16-4-3-5-18(12-16)21(22,23)24)28-15-17-6-7-19(26-14-17)30-10-8-29(2)9-11-30;/h3-7,12,14H,8-11,13,15H2,1-2H3,(H2,25,27,28);1H
InChIKeyOCVPKIYPJDGCAA-UHFFFAOYSA-N
XLogP3.34
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 53.34
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'}

Analyze 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]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-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267880
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111177135
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268416
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471963
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111890161
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180921
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411252
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420294
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268202) is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OCVPKIYPJDGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6.HI/c1-25-20(27-13-16-4-3-5-18(12-16)21(22,23)24)28-15-17-6-7-19(26-14-17)30-10-8-29(2)9-11-30;/h3-7,12,14H,8-11,13,15H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).