1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine

C20H26FN3O3 — CID 111804440

IUPAC1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(OCC)c(F)c2)c1
InChIInChI=1S/C20H26FN3O3/c1-4-25-15-8-10-19(27-6-3)17(12-15)24-20(22)23-13-14-7-9-18(26-5-2)16(21)11-14/h7-12H,4-6,13H2,1-3H3,(H3,22,23,24)
InChIKeyXRVWFSWLZNYJKA-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.95
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine

1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine (PubChem CID 111804440) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
PubChem CID111804440
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(OCC)c(F)c2)c1
InChIInChI=1S/C20H26FN3O3/c1-4-25-15-8-10-19(27-6-3)17(12-15)24-20(22)23-13-14-7-9-18(26-5-2)16(21)11-14/h7-12H,4-6,13H2,1-3H3,(H3,22,23,24)
InChIKeyXRVWFSWLZNYJKA-UHFFFAOYSA-N
XLogP3.95
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.95
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-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051379
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
CID 111105561
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033550
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine (CID 111804440) is 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(OCC)c(F)c2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine?
The InChIKey is XRVWFSWLZNYJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-4-25-15-8-10-19(27-6-3)17(12-15)24-20(22)23-13-14-7-9-18(26-5-2)16(21)11-14/h7-12H,4-6,13H2,1-3H3,(H3,22,23,24).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine has a molecular weight of 375.44 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111804440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).