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

C17H32F3IN4O — CID 109376984

IUPACN-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H31F3N4O.HI/c1-14(17(18,19)20)23-8-10-24(11-9-23)15(21-2)22-13-16(5-4-6-16)7-12-25-3;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyQFMUFRKMLYTBAO-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.95
Rot. Bonds6

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

N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376984) has the molecular formula C17H32F3IN4O and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376984
Molecular FormulaC17H32F3IN4O
Molecular Weight492.37 g/mol
Exact Mass492.16
IUPAC NameN-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H31F3N4O.HI/c1-14(17(18,19)20)23-8-10-24(11-9-23)15(21-2)22-13-16(5-4-6-16)7-12-25-3;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyQFMUFRKMLYTBAO-UHFFFAOYSA-N
XLogP2.95
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376984) is N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(CCOC)CCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QFMUFRKMLYTBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O.HI/c1-14(17(18,19)20)23-8-10-24(11-9-23)15(21-2)22-13-16(5-4-6-16)7-12-25-3;/h14H,4-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[[1-(2-methoxyethyl)cyclobutyl]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 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).