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

C17H33F3N6 — CID 109376801

IUPACN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H33F3N6/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)
InChIKeyGNNJBNFUDVLBOA-UHFFFAOYSA-N
MW378.49 g/mol
LogP0.77
Rot. Bonds4

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

N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376801) has the molecular formula C17H33F3N6 and a molecular weight of 378.49 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.

Molecular Properties

Compound NameN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376801
Molecular FormulaC17H33F3N6
Molecular Weight378.49 g/mol
Exact Mass378.27
IUPAC NameN'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H33F3N6/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)
InChIKeyGNNJBNFUDVLBOA-UHFFFAOYSA-N
XLogP0.77
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 50.77
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'}

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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?
The IUPAC name of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376801) is N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
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?
The canonical SMILES for N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GNNJBNFUDVLBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N6/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).
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?
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 378.49 g/mol, XLogP of 0.77, 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 is sourced from PubChem (CID 109376801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).