N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C14H26F3IN4 — CID 109376542

IUPACN-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-11(14(15,16)17)20-7-9-21(10-8-20)13(18-2)19-6-5-12-3-4-12;/h11-12H,3-10H2,1-2H3,(H,18,19);1H
InChIKeyYBHKZTYKKKKGOA-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.55
Rot. Bonds4

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

N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376542) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376542
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC NameN-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-11(14(15,16)17)20-7-9-21(10-8-20)13(18-2)19-6-5-12-3-4-12;/h11-12H,3-10H2,1-2H3,(H,18,19);1H
InChIKeyYBHKZTYKKKKGOA-UHFFFAOYSA-N
XLogP2.55
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
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-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376542) is N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCC1CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YBHKZTYKKKKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-11(14(15,16)17)20-7-9-21(10-8-20)13(18-2)19-6-5-12-3-4-12;/h11-12H,3-10H2,1-2H3,(H,18,19);1H.
What are the key properties of N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 434.29 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-(2-cyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).