2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine

C18H25F3N4 — CID 111922769

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1)NC1CC1C
InChIInChI=1S/C18H25F3N4/c1-12-9-16(12)24-17(22-2)23-15-7-8-25(11-15)10-13-3-5-14(6-4-13)18(19,20)21/h3-6,12,15-16H,7-11H2,1-2H3,(H2,22,23,24)
InChIKeyJMTSLXLPRZREGR-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.85
Rot. Bonds4

About 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine

2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine (PubChem CID 111922769) has the molecular formula C18H25F3N4 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
PubChem CID111922769
Molecular FormulaC18H25F3N4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1)NC1CC1C
InChIInChI=1S/C18H25F3N4/c1-12-9-16(12)24-17(22-2)23-15-7-8-25(11-15)10-13-3-5-14(6-4-13)18(19,20)21/h3-6,12,15-16H,7-11H2,1-2H3,(H2,22,23,24)
InChIKeyJMTSLXLPRZREGR-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.85
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'}

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Related Compounds

2-methyl-1-(2-methylpropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923170
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922812
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111923121
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922772
1-[4-(diethylamino)butyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922879
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923118
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923006
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923214
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922759
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine (CID 111922769) is 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine is C/N=C(/NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1)NC1CC1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The InChIKey is JMTSLXLPRZREGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4/c1-12-9-16(12)24-17(22-2)23-15-7-8-25(11-15)10-13-3-5-14(6-4-13)18(19,20)21/h3-6,12,15-16H,7-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine has a molecular weight of 354.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111922769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).