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

C22H30FN3O4 — CID 111297347

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C22H30FN3O4/c1-5-24-22(25-13-18(27)15-30-19-10-7-17(23)8-11-19)26(2)14-16-6-9-20(28-3)12-21(16)29-4/h6-12,18,27H,5,13-15H2,1-4H3,(H,24,25)
InChIKeyWVEITJQKPZTHJZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.68
Rot. Bonds10

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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine (PubChem CID 111297347) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
PubChem CID111297347
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C22H30FN3O4/c1-5-24-22(25-13-18(27)15-30-19-10-7-17(23)8-11-19)26(2)14-16-6-9-20(28-3)12-21(16)29-4/h6-12,18,27H,5,13-15H2,1-4H3,(H,24,25)
InChIKeyWVEITJQKPZTHJZ-UHFFFAOYSA-N
XLogP2.68
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421362
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307206
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine (CID 111297347) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine is CCN/C(=N\CC(O)COc1ccc(F)cc1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine?
The InChIKey is WVEITJQKPZTHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-5-24-22(25-13-18(27)15-30-19-10-7-17(23)8-11-19)26(2)14-16-6-9-20(28-3)12-21(16)29-4/h6-12,18,27H,5,13-15H2,1-4H3,(H,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine has a molecular weight of 419.50 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methylguanidine is sourced from PubChem (CID 111297347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).