N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C13H26F3IN4 — CID 109376454

IUPACN-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H25F3N4.HI/c1-4-6-18-12(17-5-2)20-9-7-19(8-10-20)11(3)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyZKAIYKHVFTYMLH-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.55
Rot. Bonds4

About N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376454) has the molecular formula C13H26F3IN4 and a molecular weight of 422.28 g/mol. Its IUPAC name is N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376454
Molecular FormulaC13H26F3IN4
Molecular Weight422.28 g/mol
Exact Mass422.12
IUPAC NameN-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C13H25F3N4.HI/c1-4-6-18-12(17-5-2)20-9-7-19(8-10-20)11(3)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H
InChIKeyZKAIYKHVFTYMLH-UHFFFAOYSA-N
XLogP2.55
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376454) is N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZKAIYKHVFTYMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4.HI/c1-4-6-18-12(17-5-2)20-9-7-19(8-10-20)11(3)13(14,15)16;/h11H,4-10H2,1-3H3,(H,17,18);1H.
What are the key properties of N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 422.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-propyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).