1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C19H30F3N5 — CID 111968493

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCc1ccccn1
InChIInChI=1S/C19H30F3N5/c1-2-23-18(26-12-7-17-5-3-4-10-24-17)25-11-6-16-8-13-27(14-9-16)15-19(20,21)22/h3-5,10,16H,2,6-9,11-15H2,1H3,(H2,23,25,26)
InChIKeyRSYDLERYUHXKPU-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.84
Rot. Bonds8

About 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968493) has the molecular formula C19H30F3N5 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968493
Molecular FormulaC19H30F3N5
Molecular Weight385.48 g/mol
Exact Mass385.25
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCc1ccccn1
InChIInChI=1S/C19H30F3N5/c1-2-23-18(26-12-7-17-5-3-4-10-24-17)25-11-6-16-8-13-27(14-9-16)15-19(20,21)22/h3-5,10,16H,2,6-9,11-15H2,1H3,(H2,23,25,26)
InChIKeyRSYDLERYUHXKPU-UHFFFAOYSA-N
XLogP2.84
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.84
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

2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968499
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968855
2-(3-cyclopentylpropyl)-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192665
N-(2-pyridin-2-ylethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43761376
1-ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191718
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968431
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192909
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192301
1-ethyl-2-[2-(2-ethylpiperidin-1-yl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111567749
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968493) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is RSYDLERYUHXKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5/c1-2-23-18(26-12-7-17-5-3-4-10-24-17)25-11-6-16-8-13-27(14-9-16)15-19(20,21)22/h3-5,10,16H,2,6-9,11-15H2,1H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 385.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).