N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H28F3IN4 — CID 109378511

IUPACN-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1=CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H27F3N4.HI/c1-13(16(17,18)19)22-9-11-23(12-10-22)15(20-2)21-8-7-14-5-3-4-6-14;/h5,13H,3-4,6-12H2,1-2H3,(H,20,21);1H
InChIKeyGOPRLTKLOAXFDO-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.25
Rot. Bonds4

About N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378511) has the molecular formula C16H28F3IN4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378511
Molecular FormulaC16H28F3IN4
Molecular Weight460.33 g/mol
Exact Mass460.13
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1=CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H27F3N4.HI/c1-13(16(17,18)19)22-9-11-23(12-10-22)15(20-2)21-8-7-14-5-3-4-6-14;/h5,13H,3-4,6-12H2,1-2H3,(H,20,21);1H
InChIKeyGOPRLTKLOAXFDO-UHFFFAOYSA-N
XLogP3.25
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377592
N-[2-(cyclohexen-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377593
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378512
N'-[2-(cyclopenten-1-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379045
N'-[2-(cyclopenten-1-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379046
1-Cyclopent-3-en-1-yl-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109769690
1-Cyclopent-3-en-1-yl-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109769691
1-Cyclopent-3-en-1-yl-3-ethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109771682
1-Cyclopent-3-en-1-yl-3-ethyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109771683
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111209105
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111209106
2-[2-(Cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111209107

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378511) is N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC1=CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GOPRLTKLOAXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4.HI/c1-13(16(17,18)19)22-9-11-23(12-10-22)15(20-2)21-8-7-14-5-3-4-6-14;/h5,13H,3-4,6-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 460.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).