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

C18H36F3N5O — CID 111931014

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C18H36F3N5O/c1-5-22-17(23-7-6-8-25(4)14-18(19,20)21)24-13-16(15(2)3)26-9-11-27-12-10-26/h15-16H,5-14H2,1-4H3,(H2,22,23,24)
InChIKeyODGLIZVNDRLHOO-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.78
Rot. Bonds10

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

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111931014) has the molecular formula C18H36F3N5O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111931014
Molecular FormulaC18H36F3N5O
Molecular Weight395.51 g/mol
Exact Mass395.29
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C18H36F3N5O/c1-5-22-17(23-7-6-8-25(4)14-18(19,20)21)24-13-16(15(2)3)26-9-11-27-12-10-26/h15-16H,5-14H2,1-4H3,(H2,22,23,24)
InChIKeyODGLIZVNDRLHOO-UHFFFAOYSA-N
XLogP1.78
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.78
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-amino-N-[amino-[2-aminoethyl(propyl)amino]methylidene]-6-(difluoromethyl)-N'-[[(3S)-3-methylmorpholin-4-yl]methyl]-4,5-dihydropyrimidine-5-carboximidamide
CID 173805891
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-[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;hydroiodide
CID 109376216
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111931014) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is ODGLIZVNDRLHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F3N5O/c1-5-22-17(23-7-6-8-25(4)14-18(19,20)21)24-13-16(15(2)3)26-9-11-27-12-10-26/h15-16H,5-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 395.51 g/mol, XLogP of 1.78, 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-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111931014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).