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

C20H32F3IN4O2 — CID 111314773

IUPAC1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H31F3N4O2.HI/c1-4-24-18(26-14-19(2,3)27-8-10-28-11-9-27)25-13-16-6-5-7-17(12-16)29-15-20(21,22)23;/h5-7,12H,4,8-11,13-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyNHAPTMNRPXOYDY-UHFFFAOYSA-N
MW544.40 g/mol
LogP3.41
Rot. Bonds8

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

1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111314773) has the molecular formula C20H32F3IN4O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111314773
Molecular FormulaC20H32F3IN4O2
Molecular Weight544.40 g/mol
Exact Mass544.15
IUPAC Name1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H31F3N4O2.HI/c1-4-24-18(26-14-19(2,3)27-8-10-28-11-9-27)25-13-16-6-5-7-17(12-16)29-15-20(21,22)23;/h5-7,12H,4,8-11,13-15H2,1-3H3,(H2,24,25,26);1H
InChIKeyNHAPTMNRPXOYDY-UHFFFAOYSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111315144
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111315399
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111314035
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111609693
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111314536
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655887
3-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111313384
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320270
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315636
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314174

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111314773) is 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NHAPTMNRPXOYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2.HI/c1-4-24-18(26-14-19(2,3)27-8-10-28-11-9-27)25-13-16-6-5-7-17(12-16)29-15-20(21,22)23;/h5-7,12H,4,8-11,13-15H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.40 g/mol, XLogP of 3.41, 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-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111314773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).