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

C16H27F3N4 — CID 109378512

IUPACN-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1=CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N4/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)
InChIKeyIZKMDSDZTIFKEF-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.63
Rot. Bonds4

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

N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378512) has the molecular formula C16H27F3N4 and a molecular weight of 332.41 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378512
Molecular FormulaC16H27F3N4
Molecular Weight332.41 g/mol
Exact Mass332.22
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1=CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N4/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)
InChIKeyIZKMDSDZTIFKEF-UHFFFAOYSA-N
XLogP2.63
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.63
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': '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;hydroiodide
CID 109378511
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?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378512) is N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCC1=CCCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is IZKMDSDZTIFKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4/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).
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 332.41 g/mol, XLogP of 2.63, 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 is sourced from PubChem (CID 109378512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).