1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C19H36F3N5 — CID 111320068

IUPAC1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H36F3N5/c1-4-23-17(25-14-18(2,3)27-9-6-5-7-10-27)24-12-16-8-11-26(13-16)15-19(20,21)22/h16H,4-15H2,1-3H3,(H2,23,24,25)
InChIKeySFXXUTDFYXRANF-UHFFFAOYSA-N
MW391.53 g/mol
LogP2.69
Rot. Bonds7

About 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111320068) has the molecular formula C19H36F3N5 and a molecular weight of 391.53 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111320068
Molecular FormulaC19H36F3N5
Molecular Weight391.53 g/mol
Exact Mass391.29
IUPAC Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H36F3N5/c1-4-23-17(25-14-18(2,3)27-9-6-5-7-10-27)24-12-16-8-11-26(13-16)15-19(20,21)22/h16H,4-15H2,1-3H3,(H2,23,24,25)
InChIKeySFXXUTDFYXRANF-UHFFFAOYSA-N
XLogP2.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.69
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-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111320950
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320328
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320327
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111313642
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109470892
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111713157
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111325746
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111661871
1-cyclopropyl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110988858
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111656907

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111320068) is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is SFXXUTDFYXRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5/c1-4-23-17(25-14-18(2,3)27-9-6-5-7-10-27)24-12-16-8-11-26(13-16)15-19(20,21)22/h16H,4-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 391.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111320068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).