1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C21H26F3N3O2 — CID 111295991

IUPAC1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O2/c1-3-25-20(27-14-19(28)16-6-10-18(29-2)11-7-16)26-13-12-15-4-8-17(9-5-15)21(22,23)24/h4-11,19,28H,3,12-14H2,1-2H3,(H2,25,26,27)
InChIKeyBSJJIYWWQPXMQM-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.55
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295991) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295991
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O2/c1-3-25-20(27-14-19(28)16-6-10-18(29-2)11-7-16)26-13-12-15-4-8-17(9-5-15)21(22,23)24/h4-11,19,28H,3,12-14H2,1-2H3,(H2,25,26,27)
InChIKeyBSJJIYWWQPXMQM-UHFFFAOYSA-N
XLogP3.55
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295990
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111246509
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109494943
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111755224
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987599
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926143
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999156
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111986820

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295991) is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is BSJJIYWWQPXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-3-25-20(27-14-19(28)16-6-10-18(29-2)11-7-16)26-13-12-15-4-8-17(9-5-15)21(22,23)24/h4-11,19,28H,3,12-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 409.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).