1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C15H22F3IN4O — CID 111599011

IUPAC1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCN1CCC(CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)C1.I
InChIInChI=1S/C15H21F3N4O.HI/c1-22-7-6-12(10-22)9-21-14(19)20-8-11-2-4-13(5-3-11)23-15(16,17)18;/h2-5,12H,6-10H2,1H3,(H3,19,20,21);1H
InChIKeyMGYPVQZZYIYSJT-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.56
Rot. Bonds5

About 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599011) has the molecular formula C15H22F3IN4O and a molecular weight of 458.27 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111599011
Molecular FormulaC15H22F3IN4O
Molecular Weight458.27 g/mol
Exact Mass458.08
IUPAC Name1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCN1CCC(CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)C1.I
InChIInChI=1S/C15H21F3N4O.HI/c1-22-7-6-12(10-22)9-21-14(19)20-8-11-2-4-13(5-3-11)23-15(16,17)18;/h2-5,12H,6-10H2,1H3,(H3,19,20,21);1H
InChIKeyMGYPVQZZYIYSJT-UHFFFAOYSA-N
XLogP2.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.56
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'}

Analyze 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)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

2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 130158112
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600174
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111803755
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597986
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788
1-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598626
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599011) is 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CN1CCC(CN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)C1.I.
What is the InChIKey of 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MGYPVQZZYIYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O.HI/c1-22-7-6-12(10-22)9-21-14(19)20-8-11-2-4-13(5-3-11)23-15(16,17)18;/h2-5,12H,6-10H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 458.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).