1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

C18H27F3N4O — CID 109474899

IUPAC1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCC(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-3-22-17(23-10-9-18(19,20)21)24-12-14-8-11-25(13-14)15-6-4-5-7-16(15)26-2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyMHSTXIKTZJPVOT-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.03
Rot. Bonds7

About 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474899) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474899
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCC(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-3-22-17(23-10-9-18(19,20)21)24-12-14-8-11-25(13-14)15-6-4-5-7-16(15)26-2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyMHSTXIKTZJPVOT-UHFFFAOYSA-N
XLogP3.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.03
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-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971815
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932441
3-[2-[[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632133
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529067
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111338846
2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110953423
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462526
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474899) is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is MHSTXIKTZJPVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-3-22-17(23-10-9-18(19,20)21)24-12-14-8-11-25(13-14)15-6-4-5-7-16(15)26-2/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 372.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).