1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C22H25FN4O2S — CID 111655316

IUPAC1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C22H25FN4O2S/c1-3-24-21(27-15-22(2,28)17-9-11-30-14-17)26-13-16-8-10-25-20(12-16)29-19-6-4-18(23)5-7-19/h4-12,14,28H,3,13,15H2,1-2H3,(H2,24,26,27)
InChIKeyZFLHMKSGWGPGPJ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.04
Rot. Bonds8

About 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111655316) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111655316
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C22H25FN4O2S/c1-3-24-21(27-15-22(2,28)17-9-11-30-14-17)26-13-16-8-10-25-20(12-16)29-19-6-4-18(23)5-7-19/h4-12,14,28H,3,13,15H2,1-2H3,(H2,24,26,27)
InChIKeyZFLHMKSGWGPGPJ-UHFFFAOYSA-N
XLogP4.04
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)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-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417259
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111612019
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111653955
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109417897
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111654450
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654804
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
2-[3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111988333
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111655316) is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is ZFLHMKSGWGPGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-3-24-21(27-15-22(2,28)17-9-11-30-14-17)26-13-16-8-10-25-20(12-16)29-19-6-4-18(23)5-7-19/h4-12,14,28H,3,13,15H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 428.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111655316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).