1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C21H26FN5OS — CID 111654804

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C21H26FN5OS/c1-4-23-20(26-14-21(3,28)17-7-10-29-13-17)25-12-16-5-6-19(18(22)11-16)27-9-8-24-15(27)2/h5-11,13,28H,4,12,14H2,1-3H3,(H2,23,25,26)
InChIKeyRKOSZFKIWDCUEL-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.34
Rot. Bonds7

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111654804) has the molecular formula C21H26FN5OS and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111654804
Molecular FormulaC21H26FN5OS
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCC(C)(O)c1ccsc1
InChIInChI=1S/C21H26FN5OS/c1-4-23-20(26-14-21(3,28)17-7-10-29-13-17)25-12-16-5-6-19(18(22)11-16)27-9-8-24-15(27)2/h5-11,13,28H,4,12,14H2,1-3H3,(H2,23,25,26)
InChIKeyRKOSZFKIWDCUEL-UHFFFAOYSA-N
XLogP3.34
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.34
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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611020
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111715960
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967740
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967739
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182678
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
N-[2-[[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927266
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655316
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971544

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111654804) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is RKOSZFKIWDCUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5OS/c1-4-23-20(26-14-21(3,28)17-7-10-29-13-17)25-12-16-5-6-19(18(22)11-16)27-9-8-24-15(27)2/h5-11,13,28H,4,12,14H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 415.54 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111654804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).