1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C22H30FN3O2S — CID 111654484

IUPAC1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C22H30FN3O2S/c1-3-24-20(25-15-21(2,27)18-7-12-29-14-18)26-16-22(8-10-28-11-9-22)17-5-4-6-19(23)13-17/h4-7,12-14,27H,3,8-11,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyUTBNMUMKKXMSQZ-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.40
Rot. Bonds7

About 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111654484) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111654484
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Name1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C22H30FN3O2S/c1-3-24-20(25-15-21(2,27)18-7-12-29-14-18)26-16-22(8-10-28-11-9-22)17-5-4-6-19(23)13-17/h4-7,12-14,27H,3,8-11,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyUTBNMUMKKXMSQZ-UHFFFAOYSA-N
XLogP3.40
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655354
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655085
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893044
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419754
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111639087
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111654484) is 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is UTBNMUMKKXMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-3-24-20(25-15-21(2,27)18-7-12-29-14-18)26-16-22(8-10-28-11-9-22)17-5-4-6-19(23)13-17/h4-7,12-14,27H,3,8-11,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 419.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111654484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).