3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine

C21H28FN3O3 — CID 111282625

IUPAC3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H28FN3O3/c1-4-23-21(25(2)14-16-7-5-6-8-20(16)27-3)24-13-18(26)15-28-19-11-9-17(22)10-12-19/h5-12,18,26H,4,13-15H2,1-3H3,(H,23,24)
InChIKeyQJIKBPKNCMNXRS-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.67
Rot. Bonds9

About 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine

3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine (PubChem CID 111282625) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
PubChem CID111282625
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H28FN3O3/c1-4-23-21(25(2)14-16-7-5-6-8-20(16)27-3)24-13-18(26)15-28-19-11-9-17(22)10-12-19/h5-12,18,26H,4,13-15H2,1-3H3,(H,23,24)
InChIKeyQJIKBPKNCMNXRS-UHFFFAOYSA-N
XLogP2.67
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
CID 111297347
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421362
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286523
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281930
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307206
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502270
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286522

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine (CID 111282625) is 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine is CCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is QJIKBPKNCMNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-4-23-21(25(2)14-16-7-5-6-8-20(16)27-3)24-13-18(26)15-28-19-11-9-17(22)10-12-19/h5-12,18,26H,4,13-15H2,1-3H3,(H,23,24).
What are the key properties of 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine?
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 389.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111282625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).