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

C17H34F3IN6 — CID 109376800

IUPACN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H33F3N6.HI/c1-5-21-16(22-12-15-13-23(3)6-7-24(15)4)26-10-8-25(9-11-26)14(2)17(18,19)20;/h14-15H,5-13H2,1-4H3,(H,21,22);1H
InChIKeyHAUOXUFZGFMQNV-UHFFFAOYSA-N
MW506.40 g/mol
LogP1.38
Rot. Bonds4

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

N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376800) has the molecular formula C17H34F3IN6 and a molecular weight of 506.40 g/mol. Its IUPAC name is N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376800
Molecular FormulaC17H34F3IN6
Molecular Weight506.40 g/mol
Exact Mass506.18
IUPAC NameN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H33F3N6.HI/c1-5-21-16(22-12-15-13-23(3)6-7-24(15)4)26-10-8-25(9-11-26)14(2)17(18,19)20;/h14-15H,5-13H2,1-4H3,(H,21,22);1H
InChIKeyHAUOXUFZGFMQNV-UHFFFAOYSA-N
XLogP1.38
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 51.38
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'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376800) is N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HAUOXUFZGFMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N6.HI/c1-5-21-16(22-12-15-13-23(3)6-7-24(15)4)26-10-8-25(9-11-26)14(2)17(18,19)20;/h14-15H,5-13H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).