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

C17H33F3N4O2 — CID 111930485

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC(F)(F)F
InChIInChI=1S/C17H33F3N4O2/c1-4-21-16(22-6-5-9-26-13-17(18,19)20)23-12-15(14(2)3)24-7-10-25-11-8-24/h14-15H,4-13H2,1-3H3,(H2,21,22,23)
InChIKeyWQMQVPAWNHTVPZ-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.87
Rot. Bonds10

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

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111930485) has the molecular formula C17H33F3N4O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111930485
Molecular FormulaC17H33F3N4O2
Molecular Weight382.47 g/mol
Exact Mass382.26
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC(F)(F)F
InChIInChI=1S/C17H33F3N4O2/c1-4-21-16(22-6-5-9-26-13-17(18,19)20)23-12-15(14(2)3)24-7-10-25-11-8-24/h14-15H,4-13H2,1-3H3,(H2,21,22,23)
InChIKeyWQMQVPAWNHTVPZ-UHFFFAOYSA-N
XLogP1.87
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.87
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-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376174
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376175
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
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'-(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-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111930485) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is WQMQVPAWNHTVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O2/c1-4-21-16(22-6-5-9-26-13-17(18,19)20)23-12-15(14(2)3)24-7-10-25-11-8-24/h14-15H,4-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 382.47 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).