1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C15H30F3N5 — CID 111914300

IUPAC1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN(CC)C(C)CN/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H30F3N5/c1-5-23(6-2)12(3)9-20-14(19-4)21-13-7-8-22(10-13)11-15(16,17)18/h12-13H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyIOYSMKPYXITYDV-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.52
Rot. Bonds7

About 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914300) has the molecular formula C15H30F3N5 and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914300
Molecular FormulaC15H30F3N5
Molecular Weight337.43 g/mol
Exact Mass337.25
IUPAC Name1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN(CC)C(C)CN/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H30F3N5/c1-5-23(6-2)12(3)9-20-14(19-4)21-13-7-8-22(10-13)11-15(16,17)18/h12-13H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyIOYSMKPYXITYDV-UHFFFAOYSA-N
XLogP1.52
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.52
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-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111891458
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915203
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913781
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913848
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111318150
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111678582
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914520
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913775
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111611688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914300) is 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN(CC)C(C)CN/C(=N\C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is IOYSMKPYXITYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5/c1-5-23(6-2)12(3)9-20-14(19-4)21-13-7-8-22(10-13)11-15(16,17)18/h12-13H,5-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 337.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).