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

C16H32F3IN6 — CID 109378575

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N6.HI/c1-13(16(17,18)19)24-7-9-25(10-8-24)15(20-2)21-11-14-12-22(3)5-6-23(14)4;/h13-14H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyOKMZCTBRBKRQNL-UHFFFAOYSA-N
MW492.37 g/mol
LogP0.99
Rot. Bonds3

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

N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378575) has the molecular formula C16H32F3IN6 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378575
Molecular FormulaC16H32F3IN6
Molecular Weight492.37 g/mol
Exact Mass492.17
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N6.HI/c1-13(16(17,18)19)24-7-9-25(10-8-24)15(20-2)21-11-14-12-22(3)5-6-23(14)4;/h13-14H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyOKMZCTBRBKRQNL-UHFFFAOYSA-N
XLogP0.99
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 50.99
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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378575) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CN(C)CCN1C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OKMZCTBRBKRQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N6.HI/c1-13(16(17,18)19)24-7-9-25(10-8-24)15(20-2)21-11-14-12-22(3)5-6-23(14)4;/h13-14H,5-12H2,1-4H3,(H,20,21);1H.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 492.37 g/mol, XLogP of 0.99, 3 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'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).