N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H36F3IN4O — CID 109379055

IUPACN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N4O.HI/c1-5-22-17(23-13-16(6-11-26)12-14(2)3)25-9-7-24(8-10-25)15(4)18(19,20)21;/h14-16,26H,5-13H2,1-4H3,(H,22,23);1H
InChIKeyJXKXTXCNNVTQFG-UHFFFAOYSA-N
MW508.41 g/mol
LogP3.18
Rot. Bonds8

About N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379055) has the molecular formula C18H36F3IN4O and a molecular weight of 508.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379055
Molecular FormulaC18H36F3IN4O
Molecular Weight508.41 g/mol
Exact Mass508.19
IUPAC NameN-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N4O.HI/c1-5-22-17(23-13-16(6-11-26)12-14(2)3)25-9-7-24(8-10-25)15(4)18(19,20)21;/h14-16,26H,5-13H2,1-4H3,(H,22,23);1H
InChIKeyJXKXTXCNNVTQFG-UHFFFAOYSA-N
XLogP3.18
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379055) is N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JXKXTXCNNVTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N4O.HI/c1-5-22-17(23-13-16(6-11-26)12-14(2)3)25-9-7-24(8-10-25)15(4)18(19,20)21;/h14-16,26H,5-13H2,1-4H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).