1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

C20H26FN3O3 — CID 111998953

IUPAC1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C20H26FN3O3/c1-4-22-20(23-12-14-6-5-7-16(21)8-14)24-13-19(25)15-9-17(26-2)11-18(10-15)27-3/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyKGDQEJCFXRORLI-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.63
Rot. Bonds8

About 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111998953) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111998953
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C20H26FN3O3/c1-4-22-20(23-12-14-6-5-7-16(21)8-14)24-13-19(25)15-9-17(26-2)11-18(10-15)27-3/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyKGDQEJCFXRORLI-UHFFFAOYSA-N
XLogP2.63
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.63
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

2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111757375
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)guanidine
CID 111875811
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268506
1-(3,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 63016216
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111998001
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251300
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (CID 111998953) is 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCC(O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is KGDQEJCFXRORLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-4-22-20(23-12-14-6-5-7-16(21)8-14)24-13-19(25)15-9-17(26-2)11-18(10-15)27-3/h5-11,19,25H,4,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 375.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111998953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).