1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C21H33F3N4O — CID 111872071

IUPAC1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(OCC(F)(F)F)cc2)NCC)CC1
InChIInChI=1S/C21H33F3N4O/c1-3-11-28-12-9-18(10-13-28)15-27-20(25-4-2)26-14-17-5-7-19(8-6-17)29-16-21(22,23)24/h5-8,18H,3-4,9-16H2,1-2H3,(H2,25,26,27)
InChIKeyUSLAUEZMFVVMFR-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.80
Rot. Bonds9

About 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111872071) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111872071
Molecular FormulaC21H33F3N4O
Molecular Weight414.52 g/mol
Exact Mass414.26
IUPAC Name1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(OCC(F)(F)F)cc2)NCC)CC1
InChIInChI=1S/C21H33F3N4O/c1-3-11-28-12-9-18(10-13-28)15-27-20(25-4-2)26-14-17-5-7-19(8-6-17)29-16-21(22,23)24/h5-8,18H,3-4,9-16H2,1-2H3,(H2,25,26,27)
InChIKeyUSLAUEZMFVVMFR-UHFFFAOYSA-N
XLogP3.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
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-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871754
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393677
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377296
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111315144
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871609
1-[3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111871637
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111872071) is 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCCN1CCC(CN/C(=N/Cc2ccc(OCC(F)(F)F)cc2)NCC)CC1.
What is the InChIKey of 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is USLAUEZMFVVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O/c1-3-11-28-12-9-18(10-13-28)15-27-20(25-4-2)26-14-17-5-7-19(8-6-17)29-16-21(22,23)24/h5-8,18H,3-4,9-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 414.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111872071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).