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

C15H31F3IN5O — CID 109377600

IUPACN-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5O.HI/c1-13(15(16,17)18)22-7-9-23(10-8-22)14(19-2)20-5-6-21(3)11-12-24-4;/h13H,5-12H2,1-4H3,(H,19,20);1H
InChIKeyOEEPWQZGZPJIKN-UHFFFAOYSA-N
MW481.35 g/mol
LogP1.33
Rot. Bonds7

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

N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377600) has the molecular formula C15H31F3IN5O and a molecular weight of 481.35 g/mol. Its IUPAC name is N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377600
Molecular FormulaC15H31F3IN5O
Molecular Weight481.35 g/mol
Exact Mass481.15
IUPAC NameN-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5O.HI/c1-13(15(16,17)18)22-7-9-23(10-8-22)14(19-2)20-5-6-21(3)11-12-24-4;/h13H,5-12H2,1-4H3,(H,19,20);1H
InChIKeyOEEPWQZGZPJIKN-UHFFFAOYSA-N
XLogP1.33
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 51.33
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-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377600) is N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OEEPWQZGZPJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O.HI/c1-13(15(16,17)18)22-7-9-23(10-8-22)14(19-2)20-5-6-21(3)11-12-24-4;/h13H,5-12H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 481.35 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).