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

C21H26F3N5O — CID 111922759

IUPAC1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccnc(OC)c1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H26F3N5O/c1-25-20(27-12-16-7-9-26-19(11-16)30-2)28-18-8-10-29(14-18)13-15-3-5-17(6-4-15)21(22,23)24/h3-7,9,11,18H,8,10,12-14H2,1-2H3,(H2,25,27,28)
InChIKeyDFMGWTWNNNRCTD-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.05
Rot. Bonds6

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

1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine (PubChem CID 111922759) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
PubChem CID111922759
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccnc(OC)c1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H26F3N5O/c1-25-20(27-12-16-7-9-26-19(11-16)30-2)28-18-8-10-29(14-18)13-15-3-5-17(6-4-15)21(22,23)24/h3-7,9,11,18H,8,10,12-14H2,1-2H3,(H2,25,27,28)
InChIKeyDFMGWTWNNNRCTD-UHFFFAOYSA-N
XLogP3.05
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.05
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'}

Analyze 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine 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-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019801
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923006
2-methyl-1-(2-methylpropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923170
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923118
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915876
2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922769
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
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine (CID 111922759) is 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine is C/N=C(\NCc1ccnc(OC)c1)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The InChIKey is DFMGWTWNNNRCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-25-20(27-12-16-7-9-26-19(11-16)30-2)28-18-8-10-29(14-18)13-15-3-5-17(6-4-15)21(22,23)24/h3-7,9,11,18H,8,10,12-14H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine has a molecular weight of 421.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111922759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).