methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate

C17H24F3N3O2 — CID 111299929

IUPACmethyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O2/c1-5-21-16(22-10-12(2)15(24)25-4)23(3)11-13-6-8-14(9-7-13)17(18,19)20/h6-9,12H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyZPUKFACEOIFNPK-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.91
Rot. Bonds6

About methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate

methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate (PubChem CID 111299929) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
PubChem CID111299929
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Namemethyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O2/c1-5-21-16(22-10-12(2)15(24)25-4)23(3)11-13-6-8-14(9-7-13)17(18,19)20/h6-9,12H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyZPUKFACEOIFNPK-UHFFFAOYSA-N
XLogP2.91
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111287108
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300166
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
(2S,3S)-2-amino-N,3-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 61259824
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299608
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299837
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299611
3-ethyl-1-methyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300219

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate (CID 111299929) is methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate is CCN/C(=N\CC(C)C(=O)OC)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate?
The InChIKey is ZPUKFACEOIFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-5-21-16(22-10-12(2)15(24)25-4)23(3)11-13-6-8-14(9-7-13)17(18,19)20/h6-9,12H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate?
methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate has a molecular weight of 359.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 111299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).