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

C21H26F3N3O3 — CID 111267183

IUPAC1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(OCCO)c(OC)c1
InChIInChI=1S/C21H26F3N3O3/c1-3-25-20(26-13-15-5-4-6-17(11-15)21(22,23)24)27-14-16-7-8-18(30-10-9-28)19(12-16)29-2/h4-8,11-12,28H,3,9-10,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyBGGSDGNNOLPHEI-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.34
Rot. Bonds9

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

1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267183) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267183
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(OCCO)c(OC)c1
InChIInChI=1S/C21H26F3N3O3/c1-3-25-20(26-13-15-5-4-6-17(11-15)21(22,23)24)27-14-16-7-8-18(30-10-9-28)19(12-16)29-2/h4-8,11-12,28H,3,9-10,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyBGGSDGNNOLPHEI-UHFFFAOYSA-N
XLogP3.34
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.34
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'}

Analyze 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111248921
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
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299611
N-ethyl-2-[3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111267273
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-(2-hydroxyethoxy)-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 55734454
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267183) is 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccc(OCCO)c(OC)c1.
What is the InChIKey of 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BGGSDGNNOLPHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-3-25-20(26-13-15-5-4-6-17(11-15)21(22,23)24)27-14-16-7-8-18(30-10-9-28)19(12-16)29-2/h4-8,11-12,28H,3,9-10,13-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 425.45 g/mol, XLogP of 3.34, 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-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).