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

C20H26FN3O3 — CID 111367023

IUPAC3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H26FN3O3/c1-5-22-20(23-12-15-7-6-8-18(27-4)19(15)25)24(2)13-14-9-10-17(26-3)16(21)11-14/h6-11,25H,5,12-13H2,1-4H3,(H,22,23)
InChIKeyGCPURXAIFMJAOV-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.15
Rot. Bonds7

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

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 111367023) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID111367023
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N(C)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H26FN3O3/c1-5-22-20(23-12-15-7-6-8-18(27-4)19(15)25)24(2)13-14-9-10-17(26-3)16(21)11-14/h6-11,25H,5,12-13H2,1-4H3,(H,22,23)
InChIKeyGCPURXAIFMJAOV-UHFFFAOYSA-N
XLogP3.15
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
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-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423157
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]-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]-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
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine (CID 111367023) is 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1cccc(OC)c1O)N(C)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is GCPURXAIFMJAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-5-22-20(23-12-15-7-6-8-18(27-4)19(15)25)24(2)13-14-9-10-17(26-3)16(21)11-14/h6-11,25H,5,12-13H2,1-4H3,(H,22,23).
What are the key properties of 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine?
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 375.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111367023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).