N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide

C20H30F3N5O — CID 111233927

IUPACN-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H30F3N5O/c1-4-24-19(26-9-8-25-18(29)15(2)3)28-12-10-27(11-13-28)17-7-5-6-16(14-17)20(21,22)23/h5-7,14-15H,4,8-13H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyUASXUYWOSPUTGH-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.57
Rot. Bonds6

About N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide

N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide (PubChem CID 111233927) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
PubChem CID111233927
Molecular FormulaC20H30F3N5O
Molecular Weight413.49 g/mol
Exact Mass413.24
IUPAC NameN-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H30F3N5O/c1-4-24-19(26-9-8-25-18(29)15(2)3)28-12-10-27(11-13-28)17-7-5-6-16(14-17)20(21,22)23/h5-7,14-15H,4,8-13H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyUASXUYWOSPUTGH-UHFFFAOYSA-N
XLogP2.57
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111421386
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234156
N-ethyl-N'-(2-methylsulfonylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111233954
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234188
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234138
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234140
N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide (CID 111233927) is N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
The InChIKey is UASXUYWOSPUTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O/c1-4-24-19(26-9-8-25-18(29)15(2)3)28-12-10-27(11-13-28)17-7-5-6-16(14-17)20(21,22)23/h5-7,14-15H,4,8-13H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide?
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide has a molecular weight of 413.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111233927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).