1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine

C21H28FN3O2 — CID 110924918

IUPAC1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O2/c1-3-27-14-4-13-23-21(24-15-17-5-9-19(22)10-6-17)25-16-18-7-11-20(26-2)12-8-18/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyMZESUMUHBNNOPC-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.50
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 110924918) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID110924918
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O2/c1-3-27-14-4-13-23-21(24-15-17-5-9-19(22)10-6-17)25-16-18-7-11-20(26-2)12-8-18/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyMZESUMUHBNNOPC-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111781810
1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781809
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
1-(3-ethoxypropyl)-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110926756
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111414842
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110925862
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 110924918) is 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(F)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is MZESUMUHBNNOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-3-27-14-4-13-23-21(24-15-17-5-9-19(22)10-6-17)25-16-18-7-11-20(26-2)12-8-18/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 373.47 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110924918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).