3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine

C19H24FN3O2 — CID 111366897

IUPAC3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H24FN3O2/c1-4-21-19(22-12-14-5-8-16(24)9-6-14)23(2)13-15-7-10-18(25-3)17(20)11-15/h5-11,24H,4,12-13H2,1-3H3,(H,21,22)
InChIKeyZTFWAOBIECFICI-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.14
Rot. Bonds6

About 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine (PubChem CID 111366897) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
PubChem CID111366897
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H24FN3O2/c1-4-21-19(22-12-14-5-8-16(24)9-6-14)23(2)13-15-7-10-18(25-3)17(20)11-15/h5-11,24H,4,12-13H2,1-3H3,(H,21,22)
InChIKeyZTFWAOBIECFICI-UHFFFAOYSA-N
XLogP3.14
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine 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

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111367023
2-[(3-cyanophenyl)methyl]-3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111366983
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285874
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
CID 111366951
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylguanidine
CID 111366903
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517613
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110021147
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine (CID 111366897) is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(O)cc1)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine?
The InChIKey is ZTFWAOBIECFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-4-21-19(22-12-14-5-8-16(24)9-6-14)23(2)13-15-7-10-18(25-3)17(20)11-15/h5-11,24H,4,12-13H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine?
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine has a molecular weight of 345.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111366897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).