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

C20H39F3N6 — CID 109377729

IUPACN-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H39F3N6/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)
InChIKeyYXGLVGOLGLVRCL-UHFFFAOYSA-N
MW420.57 g/mol
LogP1.79
Rot. Bonds7

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

N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377729) has the molecular formula C20H39F3N6 and a molecular weight of 420.57 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.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377729
Molecular FormulaC20H39F3N6
Molecular Weight420.57 g/mol
Exact Mass420.32
IUPAC NameN-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H39F3N6/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)
InChIKeyYXGLVGOLGLVRCL-UHFFFAOYSA-N
XLogP1.79
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 51.79
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'}

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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?
The IUPAC name of N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377729) is N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
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?
The canonical SMILES for N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCN(C(C)C(F)(F)F)CC1.
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?
The InChIKey is YXGLVGOLGLVRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3N6/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).
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?
N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 420.57 g/mol, XLogP of 1.79, 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 is sourced from PubChem (CID 109377729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).