1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C20H31F3N4O2 — CID 111315144

IUPAC1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C20H31F3N4O2/c1-4-24-18(26-14-19(2,3)27-9-11-28-12-10-27)25-13-16-5-7-17(8-6-16)29-15-20(21,22)23/h5-8H,4,9-15H2,1-3H3,(H2,24,25,26)
InChIKeyFLTWFWYHUMLNBC-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.79
Rot. Bonds8

About 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111315144) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111315144
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C20H31F3N4O2/c1-4-24-18(26-14-19(2,3)27-9-11-28-12-10-27)25-13-16-5-7-17(8-6-16)29-15-20(21,22)23/h5-8H,4,9-15H2,1-3H3,(H2,24,25,26)
InChIKeyFLTWFWYHUMLNBC-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.79
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-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111314773
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314666
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314454
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315636
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111314035
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111313785
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111320725
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314174
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111314376

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111315144) is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is FLTWFWYHUMLNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-4-24-18(26-14-19(2,3)27-9-11-28-12-10-27)25-13-16-5-7-17(8-6-16)29-15-20(21,22)23/h5-8H,4,9-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 416.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111315144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).