1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C19H33F3N6O — CID 111020017

IUPAC1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCCN1CCC(N/C(=N/CCC(O)(c2nccn2C)C(F)(F)F)NCC)CC1
InChIInChI=1S/C19H33F3N6O/c1-4-11-28-12-6-15(7-13-28)26-17(23-5-2)25-9-8-18(29,19(20,21)22)16-24-10-14-27(16)3/h10,14-15,29H,4-9,11-13H2,1-3H3,(H2,23,25,26)
InChIKeySUACKTUHNWIGSR-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.99
Rot. Bonds8

About 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111020017) has the molecular formula C19H33F3N6O and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111020017
Molecular FormulaC19H33F3N6O
Molecular Weight418.51 g/mol
Exact Mass418.27
IUPAC Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCCN1CCC(N/C(=N/CCC(O)(c2nccn2C)C(F)(F)F)NCC)CC1
InChIInChI=1S/C19H33F3N6O/c1-4-11-28-12-6-15(7-13-28)26-17(23-5-2)25-9-8-18(29,19(20,21)22)16-24-10-14-27(16)3/h10,14-15,29H,4-9,11-13H2,1-3H3,(H2,23,25,26)
InChIKeySUACKTUHNWIGSR-UHFFFAOYSA-N
XLogP1.99
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111997011
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(1-propylpiperidin-4-yl)butanamide
CID 134042892
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111002955
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111989472
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111197439
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111209761
N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111995758
N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
CID 111992473
1-ethyl-2-[2-(3-methylcyclohexyl)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111985492
ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163531
1-ethyl-3-(2-phenylmethoxyethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111990937

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111020017) is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCCN1CCC(N/C(=N/CCC(O)(c2nccn2C)C(F)(F)F)NCC)CC1.
What is the InChIKey of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is SUACKTUHNWIGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3N6O/c1-4-11-28-12-6-15(7-13-28)26-17(23-5-2)25-9-8-18(29,19(20,21)22)16-24-10-14-27(16)3/h10,14-15,29H,4-9,11-13H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 418.51 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111020017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).