2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H24F3N5O — CID 103369401

IUPAC2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCN(C)CCN1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H24F3N5O/c1-18(2)3-4-19-5-7-20(8-6-19)9-10(11(16)17-21)12(13,14)15/h10,21H,3-9H2,1-2H3,(H2,16,17)
InChIKeyLZYOFRCCOJSGFK-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.09
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369401) has the molecular formula C12H24F3N5O and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369401
Molecular FormulaC12H24F3N5O
Molecular Weight311.35 g/mol
Exact Mass311.19
IUPAC Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCN(C)CCN1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H24F3N5O/c1-18(2)3-4-19-5-7-20(8-6-19)9-10(11(16)17-21)12(13,14)15/h10,21H,3-9H2,1-2H3,(H2,16,17)
InChIKeyLZYOFRCCOJSGFK-UHFFFAOYSA-N
XLogP0.09
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N'-Hydroxy-3-(4-methyl-1-piperazinyl)propanimidamide
CID 24692428
N'-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139613
N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139614
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 55201587
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 62967357
N'-hydroxy-2-methyl-3-[4-(trifluoromethyl)piperidin-1-yl]propanimidamide
CID 65538059
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 76174765
N'-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 76209340
N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 76209341
3-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910344
3-[2,2-difluoroethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910355
N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76912533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369401) is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CN(C)CCN1CCN(CC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is LZYOFRCCOJSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N5O/c1-18(2)3-4-19-5-7-20(8-6-19)9-10(11(16)17-21)12(13,14)15/h10,21H,3-9H2,1-2H3,(H2,16,17).
What are the key properties of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 311.35 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).