1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C21H26ClF3IN3O2 — CID 111998246

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(O)c1ccc(Cl)cc1.I
InChIInChI=1S/C21H25ClF3N3O2.HI/c1-2-26-20(28-12-19(29)17-7-9-18(22)10-8-17)27-11-15-3-5-16(6-4-15)13-30-14-21(23,24)25;/h3-10,19,29H,2,11-14H2,1H3,(H2,26,27,28);1H
InChIKeyHFLQMCANKDQJBR-UHFFFAOYSA-N
MW571.81 g/mol
LogP4.83
Rot. Bonds9

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111998246) has the molecular formula C21H26ClF3IN3O2 and a molecular weight of 571.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111998246
Molecular FormulaC21H26ClF3IN3O2
Molecular Weight571.81 g/mol
Exact Mass571.07
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(O)c1ccc(Cl)cc1.I
InChIInChI=1S/C21H25ClF3N3O2.HI/c1-2-26-20(28-12-19(29)17-7-9-18(22)10-8-17)27-11-15-3-5-16(6-4-15)13-30-14-21(23,24)25;/h3-10,19,29H,2,11-14H2,1H3,(H2,26,27,28);1H
InChIKeyHFLQMCANKDQJBR-UHFFFAOYSA-N
XLogP4.83
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.81
LogP ≤ 54.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111998239
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111998511
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
2-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757142
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857219
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111998246) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(O)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HFLQMCANKDQJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O2.HI/c1-2-26-20(28-12-19(29)17-7-9-18(22)10-8-17)27-11-15-3-5-16(6-4-15)13-30-14-21(23,24)25;/h3-10,19,29H,2,11-14H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.81 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111998246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).