N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H31F3IN5O — CID 109378791

IUPACN-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N5O.HI/c1-3-21-16(22-7-6-15(26)24-8-4-5-9-24)25-12-10-23(11-13-25)14(2)17(18,19)20;/h14H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyZFMPZHCYXSBHPY-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.15
Rot. Bonds5

About N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378791) has the molecular formula C17H31F3IN5O and a molecular weight of 505.37 g/mol. Its IUPAC name is N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378791
Molecular FormulaC17H31F3IN5O
Molecular Weight505.37 g/mol
Exact Mass505.15
IUPAC NameN-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N5O.HI/c1-3-21-16(22-7-6-15(26)24-8-4-5-9-24)25-12-10-23(11-13-25)14(2)17(18,19)20;/h14H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyZFMPZHCYXSBHPY-UHFFFAOYSA-N
XLogP2.15
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378791) is N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZFMPZHCYXSBHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O.HI/c1-3-21-16(22-7-6-15(26)24-8-4-5-9-24)25-12-10-23(11-13-25)14(2)17(18,19)20;/h14H,3-13H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).