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

C18H34F3N5O — CID 111968483

IUPAC1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCN1CCOCC1
InChIInChI=1S/C18H34F3N5O/c1-2-22-17(24-7-10-25-11-13-27-14-12-25)23-6-3-16-4-8-26(9-5-16)15-18(19,20)21/h16H,2-15H2,1H3,(H2,22,23,24)
InChIKeyVRNLFRVXPMNCGJ-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.54
Rot. Bonds8

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

1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968483) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968483
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCN1CCOCC1
InChIInChI=1S/C18H34F3N5O/c1-2-22-17(24-7-10-25-11-13-27-14-12-25)23-6-3-16-4-8-26(9-5-16)15-18(19,20)21/h16H,2-15H2,1H3,(H2,22,23,24)
InChIKeyVRNLFRVXPMNCGJ-UHFFFAOYSA-N
XLogP1.54
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.54
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

N'-methyl-N-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376246
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376247
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376278
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376279
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376329
N-ethyl-N'-(2-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376433
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376602
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376603
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376604
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376605
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968483) is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)NCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is VRNLFRVXPMNCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-2-22-17(24-7-10-25-11-13-27-14-12-25)23-6-3-16-4-8-26(9-5-16)15-18(19,20)21/h16H,2-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 393.50 g/mol, XLogP of 1.54, 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-morpholin-4-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).