N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H28F3IN4 — CID 109377688

IUPACN-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/C=C/CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4.HI/c1-4-6-7-8-20-14(19-5-2)22-11-9-21(10-12-22)13(3)15(16,17)18;/h4,6,13H,5,7-12H2,1-3H3,(H,19,20);1H/b6-4+;
InChIKeyOWXLKLFDCYORSV-CVDVRWGVSA-N
MW448.32 g/mol
LogP3.10
Rot. Bonds5

About N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377688) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377688
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC NameN-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/C=C/CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4.HI/c1-4-6-7-8-20-14(19-5-2)22-11-9-21(10-12-22)13(3)15(16,17)18;/h4,6,13H,5,7-12H2,1-3H3,(H,19,20);1H/b6-4+;
InChIKeyOWXLKLFDCYORSV-CVDVRWGVSA-N
XLogP3.10
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376078
N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376079
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376448
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376449
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376940
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376941
N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377689
1-Cyclopent-3-en-1-yl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109773486
1-Cyclopent-3-en-1-yl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109773487
1-ethyl-2-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111587872
2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111587948
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 112181759

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377688) is N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/C=C/CC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OWXLKLFDCYORSV-CVDVRWGVSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-4-6-7-8-20-14(19-5-2)22-11-9-21(10-12-22)13(3)15(16,17)18;/h4,6,13H,5,7-12H2,1-3H3,(H,19,20);1H/b6-4+;.
What are the key properties of N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).