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

C17H30F3IN4 — CID 109376094

IUPACN-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CC1)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H29F3N4.HI/c1-12(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-11-15(13-3-4-13)14-5-6-14;/h12-15H,3-11H2,1-2H3,(H,21,22);1H
InChIKeyHTTLHUUIMIQXNV-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.18
Rot. Bonds5

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

N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376094) has the molecular formula C17H30F3IN4 and a molecular weight of 474.35 g/mol. Its IUPAC name is N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376094
Molecular FormulaC17H30F3IN4
Molecular Weight474.35 g/mol
Exact Mass474.15
IUPAC NameN-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CC1)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H29F3N4.HI/c1-12(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-11-15(13-3-4-13)14-5-6-14;/h12-15H,3-11H2,1-2H3,(H,21,22);1H
InChIKeyHTTLHUUIMIQXNV-UHFFFAOYSA-N
XLogP3.18
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.18
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-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376094) is N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C1CC1)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HTTLHUUIMIQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4.HI/c1-12(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-11-15(13-3-4-13)14-5-6-14;/h12-15H,3-11H2,1-2H3,(H,21,22);1H.
What are the key properties of N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dicyclopropylethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).