N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C20H40F3IN6 — CID 109377728

IUPACN-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C20H39F3N6.HI/c1-5-24-19(29-13-11-28(12-14-29)18(4)20(21,22)23)25-15-17(3)16-27-9-7-26(6-2)8-10-27;/h17-18H,5-16H2,1-4H3,(H,24,25);1H
InChIKeyPXUMGSQPYROSLF-UHFFFAOYSA-N
MW548.48 g/mol
LogP2.41
Rot. Bonds7

About N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377728) has the molecular formula C20H40F3IN6 and a molecular weight of 548.48 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377728
Molecular FormulaC20H40F3IN6
Molecular Weight548.48 g/mol
Exact Mass548.23
IUPAC NameN-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C20H39F3N6.HI/c1-5-24-19(29-13-11-28(12-14-29)18(4)20(21,22)23)25-15-17(3)16-27-9-7-26(6-2)8-10-27;/h17-18H,5-16H2,1-4H3,(H,24,25);1H
InChIKeyPXUMGSQPYROSLF-UHFFFAOYSA-N
XLogP2.41
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377728) is N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PXUMGSQPYROSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3N6.HI/c1-5-24-19(29-13-11-28(12-14-29)18(4)20(21,22)23)25-15-17(3)16-27-9-7-26(6-2)8-10-27;/h17-18H,5-16H2,1-4H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).