1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C21H27F2N3O4 — CID 111839371

IUPAC1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C21H27F2N3O4/c1-5-24-21(25-8-9-30-15-6-7-16(22)17(23)12-15)26-13-14-10-18(27-2)20(29-4)19(11-14)28-3/h6-7,10-12H,5,8-9,13H2,1-4H3,(H2,24,25,26)
InChIKeyBVSPEQLQVCMTOS-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.12
Rot. Bonds10

About 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111839371) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111839371
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Name1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C21H27F2N3O4/c1-5-24-21(25-8-9-30-15-6-7-16(22)17(23)12-15)26-13-14-10-18(27-2)20(29-4)19(11-14)28-3/h6-7,10-12H,5,8-9,13H2,1-4H3,(H2,24,25,26)
InChIKeyBVSPEQLQVCMTOS-UHFFFAOYSA-N
XLogP3.12
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376760
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111834389
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111839371) is 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCOc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BVSPEQLQVCMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-5-24-21(25-8-9-30-15-6-7-16(22)17(23)12-15)26-13-14-10-18(27-2)20(29-4)19(11-14)28-3/h6-7,10-12H,5,8-9,13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 423.46 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111839371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).