2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C21H30F3N5O2 — CID 111914194

IUPAC2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NCC(C(=O)N1CCOCC1)c1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C21H30F3N5O2/c1-25-20(27-17-7-8-28(14-17)15-21(22,23)24)26-13-18(16-5-3-2-4-6-16)19(30)29-9-11-31-12-10-29/h2-6,17-18H,7-15H2,1H3,(H2,25,26,27)
InChIKeyQDLCGNJCTCJJSN-UHFFFAOYSA-N
MW441.50 g/mol
LogP1.43
Rot. Bonds6

About 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914194) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914194
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Name2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NCC(C(=O)N1CCOCC1)c1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C21H30F3N5O2/c1-25-20(27-17-7-8-28(14-17)15-21(22,23)24)26-13-18(16-5-3-2-4-6-16)19(30)29-9-11-31-12-10-29/h2-6,17-18H,7-15H2,1H3,(H2,25,26,27)
InChIKeyQDLCGNJCTCJJSN-UHFFFAOYSA-N
XLogP1.43
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.43
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-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86886163
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913917
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916054
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111388216
2-methyl-1-(3-methylbutyl)-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 110978954
1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
CID 86886149
2-methyl-1-(2-morpholin-4-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085566
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111373825
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-(3-phenylpropyl)guanidine
CID 111200226
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915288

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914194) is 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(/NCC(C(=O)N1CCOCC1)c1ccccc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is QDLCGNJCTCJJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-25-20(27-17-7-8-28(14-17)15-21(22,23)24)26-13-18(16-5-3-2-4-6-16)19(30)29-9-11-31-12-10-29/h2-6,17-18H,7-15H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 441.50 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).