N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H32F3IN4O — CID 109376406

IUPACN-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N4O.HI/c1-5-15(24,6-2)12-21-14(20-7-3)23-10-8-22(9-11-23)13(4)16(17,18)19;/h13,24H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyUSYPHVKAKUUEAS-UHFFFAOYSA-N
MW480.36 g/mol
LogP2.69
Rot. Bonds6

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

N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376406) has the molecular formula C16H32F3IN4O and a molecular weight of 480.36 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376406
Molecular FormulaC16H32F3IN4O
Molecular Weight480.36 g/mol
Exact Mass480.16
IUPAC NameN-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N4O.HI/c1-5-15(24,6-2)12-21-14(20-7-3)23-10-8-22(9-11-23)13(4)16(17,18)19;/h13,24H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyUSYPHVKAKUUEAS-UHFFFAOYSA-N
XLogP2.69
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377687
N-ethyl-N'-(5,5,5-trifluoropentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379373
N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-tert-butylsulfinylethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379403
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376384
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378827
N'-[(1-cyclopropylcyclopropyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379367
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376908
N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379165
2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366761

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376406) is N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)(CC)CC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is USYPHVKAKUUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O.HI/c1-5-15(24,6-2)12-21-14(20-7-3)23-10-8-22(9-11-23)13(4)16(17,18)19;/h13,24H,5-12H2,1-4H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).