1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C13H21F3IN5 — CID 119116693

IUPAC1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1CC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C13H20F3N5.HI/c1-17-12(20-10-4-2-3-5-10)19-8-11-18-6-7-21(11)9-13(14,15)16;/h6-7,10H,2-5,8-9H2,1H3,(H2,17,19,20);1H
InChIKeyPILNJMBJPIJAMD-UHFFFAOYSA-N
MW431.24 g/mol
LogP2.67
Rot. Bonds4

About 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 119116693) has the molecular formula C13H21F3IN5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID119116693
Molecular FormulaC13H21F3IN5
Molecular Weight431.24 g/mol
Exact Mass431.08
IUPAC Name1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1CC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C13H20F3N5.HI/c1-17-12(20-10-4-2-3-5-10)19-8-11-18-6-7-21(11)9-13(14,15)16;/h6-7,10H,2-5,8-9H2,1H3,(H2,17,19,20);1H
InChIKeyPILNJMBJPIJAMD-UHFFFAOYSA-N
XLogP2.67
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111770752
1-cyclopentyl-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 119121482
4-acetyl-N'-methyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119115978
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256676
N'-methyl-3-piperidin-1-yl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-1-carboximidamide
CID 119142967
N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidine-2-carboxamide
CID 119876342
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119150641
1-cyclobutyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119146293
1-cyclopentyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110992460
1-cyclopentyl-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110989663
1-(3-cyclopentylpropyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111946466
1-cyclohexyl-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119140035

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 119116693) is 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nccn1CC(F)(F)F)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is PILNJMBJPIJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5.HI/c1-17-12(20-10-4-2-3-5-10)19-8-11-18-6-7-21(11)9-13(14,15)16;/h6-7,10H,2-5,8-9H2,1H3,(H2,17,19,20);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 431.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119116693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).