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

C18H36F3IN6 — CID 109376402

IUPACN-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N6.HI/c1-5-22-17(23-14-15(2)25-8-6-24(4)7-9-25)27-12-10-26(11-13-27)16(3)18(19,20)21;/h15-16H,5-14H2,1-4H3,(H,22,23);1H
InChIKeyIQAWOAZTFKXJRB-UHFFFAOYSA-N
MW520.43 g/mol
LogP1.77
Rot. Bonds5

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

N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376402) has the molecular formula C18H36F3IN6 and a molecular weight of 520.43 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376402
Molecular FormulaC18H36F3IN6
Molecular Weight520.43 g/mol
Exact Mass520.20
IUPAC NameN-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N6.HI/c1-5-22-17(23-14-15(2)25-8-6-24(4)7-9-25)27-12-10-26(11-13-27)16(3)18(19,20)21;/h15-16H,5-14H2,1-4H3,(H,22,23);1H
InChIKeyIQAWOAZTFKXJRB-UHFFFAOYSA-N
XLogP1.77
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 51.77
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376402) is N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IQAWOAZTFKXJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N6.HI/c1-5-22-17(23-14-15(2)25-8-6-24(4)7-9-25)27-12-10-26(11-13-27)16(3)18(19,20)21;/h15-16H,5-14H2,1-4H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).