N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide

C18H26F4N4O — CID 111148361

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H26F4N4O/c1-2-23-17(24-8-5-13-27-14-18(20,21)22)26-11-9-25(10-12-26)16-7-4-3-6-15(16)19/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
InChIKeyLKHWQNQHCKBJLV-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.88
Rot. Bonds7

About N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide (PubChem CID 111148361) has the molecular formula C18H26F4N4O and a molecular weight of 390.43 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
PubChem CID111148361
Molecular FormulaC18H26F4N4O
Molecular Weight390.43 g/mol
Exact Mass390.20
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H26F4N4O/c1-2-23-17(24-8-5-13-27-14-18(20,21)22)26-11-9-25(10-12-26)16-7-4-3-6-15(16)19/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
InChIKeyLKHWQNQHCKBJLV-UHFFFAOYSA-N
XLogP2.88
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
4-(2-chlorophenyl)-N-ethyl-N'-[3-(2-methoxyethoxy)propyl]piperazine-1-carboximidamide
CID 111177610
N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983624
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
N-ethyl-4-(2-fluorophenyl)-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149023
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
N-cyclopropyl-4-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111148810
N-ethyl-4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111210828

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide (CID 111148361) is N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCOCC(F)(F)F)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
The InChIKey is LKHWQNQHCKBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4O/c1-2-23-17(24-8-5-13-27-14-18(20,21)22)26-11-9-25(10-12-26)16-7-4-3-6-15(16)19/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide has a molecular weight of 390.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).