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

C21H26F3N3O2 — CID 111324158

IUPAC1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O2/c1-4-25-20(26-12-11-15-7-6-10-18(29-3)19(15)28)27-14(2)16-8-5-9-17(13-16)21(22,23)24/h5-10,13-14,28H,4,11-12H2,1-3H3,(H2,25,26,27)
InChIKeyVNXYRTKSKGSPQE-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.28
Rot. Bonds7

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

1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111324158) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111324158
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O2/c1-4-25-20(26-12-11-15-7-6-10-18(29-3)19(15)28)27-14(2)16-8-5-9-17(13-16)21(22,23)24/h5-10,13-14,28H,4,11-12H2,1-3H3,(H2,25,26,27)
InChIKeyVNXYRTKSKGSPQE-UHFFFAOYSA-N
XLogP4.28
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.28
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-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237517
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 109402462
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111319669
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324112
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396706
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421308
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
N-[2-[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111382462
1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111544599

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111324158) is 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCc1cccc(OC)c1O)NC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is VNXYRTKSKGSPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-4-25-20(26-12-11-15-7-6-10-18(29-3)19(15)28)27-14(2)16-8-5-9-17(13-16)21(22,23)24/h5-10,13-14,28H,4,11-12H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 409.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111324158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).