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

C15H29F3N4O2 — CID 110971737

IUPAC1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1
InChIInChI=1S/C15H29F3N4O2/c1-2-19-14(21-6-4-10-24-13-15(16,17)18)20-5-3-7-22-8-11-23-12-9-22/h2-13H2,1H3,(H2,19,20,21)
InChIKeyYZRJCGXEYGQXFY-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.23
Rot. Bonds10

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

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110971737) has the molecular formula C15H29F3N4O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110971737
Molecular FormulaC15H29F3N4O2
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1
InChIInChI=1S/C15H29F3N4O2/c1-2-19-14(21-6-4-10-24-13-15(16,17)18)20-5-3-7-22-8-11-23-12-9-22/h2-13H2,1H3,(H2,19,20,21)
InChIKeyYZRJCGXEYGQXFY-UHFFFAOYSA-N
XLogP1.23
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.23
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-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
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
CID 109376311
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376471
N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376631
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377516
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377517
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377601
N-(2-butoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378596

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110971737) is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is YZRJCGXEYGQXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2/c1-2-19-14(21-6-4-10-24-13-15(16,17)18)20-5-3-7-22-8-11-23-12-9-22/h2-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 354.42 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110971737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).