3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine

C20H26FN3O — CID 111286523

IUPAC3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1ccccc1C
InChIInChI=1S/C20H26FN3O/c1-4-22-20(24(3)14-17-8-6-5-7-15(17)2)23-13-19(25)16-9-11-18(21)12-10-16/h5-12,19,25H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyCXKJBUHFRIENNZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.27
Rot. Bonds6

About 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine

3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 111286523) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID111286523
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1ccccc1C
InChIInChI=1S/C20H26FN3O/c1-4-22-20(24(3)14-17-8-6-5-7-15(17)2)23-13-19(25)16-9-11-18(21)12-10-16/h5-12,19,25H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyCXKJBUHFRIENNZ-UHFFFAOYSA-N
XLogP3.27
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286522
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414668
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111287108
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]amino]propan-1-ol
CID 62630002
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (CID 111286523) is 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1ccccc1C.
What is the InChIKey of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is CXKJBUHFRIENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-4-22-20(24(3)14-17-8-6-5-7-15(17)2)23-13-19(25)16-9-11-18(21)12-10-16/h5-12,19,25H,4,13-14H2,1-3H3,(H,22,23).
What are the key properties of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 343.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111286523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).