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

C20H26FN3O3 — CID 111231089

IUPAC1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3/c1-3-22-20(23-13-15-4-7-17(21)8-5-15)24-14-16-6-9-18(27-11-10-25)19(12-16)26-2/h4-9,12,25H,3,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyZMLPOTHTQYAVHC-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.46
Rot. Bonds9

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

1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine (PubChem CID 111231089) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
PubChem CID111231089
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3/c1-3-22-20(23-13-15-4-7-17(21)8-5-15)24-14-16-6-9-18(27-11-10-25)19(12-16)26-2/h4-9,12,25H,3,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyZMLPOTHTQYAVHC-UHFFFAOYSA-N
XLogP2.46
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
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-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267183
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
1-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066672
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine (CID 111231089) is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The InChIKey is ZMLPOTHTQYAVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-3-22-20(23-13-15-4-7-17(21)8-5-15)24-14-16-6-9-18(27-11-10-25)19(12-16)26-2/h4-9,12,25H,3,10-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine has a molecular weight of 375.44 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine is sourced from PubChem (CID 111231089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).