1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C22H34F3N5O — CID 111915717

IUPAC1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C22H34F3N5O/c1-3-26-21(28-19-8-9-29(15-19)16-22(23,24)25)27-14-20(30-10-12-31-13-11-30)18-6-4-17(2)5-7-18/h4-7,19-20H,3,8-16H2,1-2H3,(H2,26,27,28)
InChIKeyYHCAHKBHIOBZGB-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.56
Rot. Bonds7

About 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915717) has the molecular formula C22H34F3N5O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915717
Molecular FormulaC22H34F3N5O
Molecular Weight441.54 g/mol
Exact Mass441.27
IUPAC Name1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C22H34F3N5O/c1-3-26-21(28-19-8-9-29(15-19)16-22(23,24)25)27-14-20(30-10-12-31-13-11-30)18-6-4-17(2)5-7-18/h4-7,19-20H,3,8-16H2,1-2H3,(H2,26,27,28)
InChIKeyYHCAHKBHIOBZGB-UHFFFAOYSA-N
XLogP2.56
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110989433
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916255
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111326410
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915171
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473626
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530423
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111867477
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111007407
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914121
1-tert-butyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110967225
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110988168
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915717) is 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is YHCAHKBHIOBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O/c1-3-26-21(28-19-8-9-29(15-19)16-22(23,24)25)27-14-20(30-10-12-31-13-11-30)18-6-4-17(2)5-7-18/h4-7,19-20H,3,8-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 441.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).