2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C18H22F3IN4 — CID 111295732

IUPAC2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCCc1cccnc1.I
InChIInChI=1S/C18H21F3N4.HI/c1-22-17(25-12-9-15-3-2-10-23-13-15)24-11-8-14-4-6-16(7-5-14)18(19,20)21;/h2-7,10,13H,8-9,11-12H2,1H3,(H2,22,24,25);1H
InChIKeyHPEIJTRCVLJGPB-UHFFFAOYSA-N
MW478.30 g/mol
LogP3.67
Rot. Bonds6

About 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295732) has the molecular formula C18H22F3IN4 and a molecular weight of 478.30 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295732
Molecular FormulaC18H22F3IN4
Molecular Weight478.30 g/mol
Exact Mass478.08
IUPAC Name2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCCc1cccnc1.I
InChIInChI=1S/C18H21F3N4.HI/c1-22-17(25-12-9-15-3-2-10-23-13-15)24-11-8-14-4-6-16(7-5-14)18(19,20)21;/h2-7,10,13H,8-9,11-12H2,1H3,(H2,22,24,25);1H
InChIKeyHPEIJTRCVLJGPB-UHFFFAOYSA-N
XLogP3.67
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111361148
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111607472
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
1-(2-ethylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111891206
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111248196

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295732) is 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCCc1cccnc1.I.
What is the InChIKey of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is HPEIJTRCVLJGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4.HI/c1-22-17(25-12-9-15-3-2-10-23-13-15)24-11-8-14-4-6-16(7-5-14)18(19,20)21;/h2-7,10,13H,8-9,11-12H2,1H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 478.30 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).