1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C21H35F3IN5O — CID 111857219

IUPAC1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H34F3N5O.HI/c1-4-25-20(26-13-17(2)29-11-9-28(3)10-12-29)27-14-18-5-7-19(8-6-18)15-30-16-21(22,23)24;/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyRAPOLLOABXTMEV-UHFFFAOYSA-N
MW557.44 g/mol
LogP3.07
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111857219) has the molecular formula C21H35F3IN5O and a molecular weight of 557.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111857219
Molecular FormulaC21H35F3IN5O
Molecular Weight557.44 g/mol
Exact Mass557.18
IUPAC Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H34F3N5O.HI/c1-4-25-20(26-13-17(2)29-11-9-28(3)10-12-29)27-14-18-5-7-19(8-6-18)15-30-16-21(22,23)24;/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyRAPOLLOABXTMEV-UHFFFAOYSA-N
XLogP3.07
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267121
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857947
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858074
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111998246
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111998239
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857693
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111366364

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111857219) is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RAPOLLOABXTMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5O.HI/c1-4-25-20(26-13-17(2)29-11-9-28(3)10-12-29)27-14-18-5-7-19(8-6-18)15-30-16-21(22,23)24;/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 557.44 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).