1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H27F3N4O2 — CID 111187813

IUPAC1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCN1CCOCC1
InChIInChI=1S/C14H27F3N4O2/c1-2-18-13(19-4-3-9-23-12-14(15,16)17)20-5-6-21-7-10-22-11-8-21/h2-12H2,1H3,(H2,18,19,20)
InChIKeyJGLRMFJVOXQIKR-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.84
Rot. Bonds9

About 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111187813) has the molecular formula C14H27F3N4O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111187813
Molecular FormulaC14H27F3N4O2
Molecular Weight340.39 g/mol
Exact Mass340.21
IUPAC Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCN1CCOCC1
InChIInChI=1S/C14H27F3N4O2/c1-2-18-13(19-4-3-9-23-12-14(15,16)17)20-5-6-21-7-10-22-11-8-21/h2-12H2,1H3,(H2,18,19,20)
InChIKeyJGLRMFJVOXQIKR-UHFFFAOYSA-N
XLogP0.84
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376316
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376317
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376385
N-ethyl-N'-(2-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376433
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376460
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376461
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376470

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111187813) is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is JGLRMFJVOXQIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O2/c1-2-18-13(19-4-3-9-23-12-14(15,16)17)20-5-6-21-7-10-22-11-8-21/h2-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 340.39 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111187813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).