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

C17H32F3N5O — CID 109377485

IUPACN-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-14(17(18,19)20)24-7-9-25(10-8-24)15(21-2)22-13-16(23(3)4)5-11-26-12-6-16/h14H,5-13H2,1-4H3,(H,21,22)
InChIKeyYADGWQODDXXTCC-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.24
Rot. Bonds4

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

N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377485) has the molecular formula C17H32F3N5O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377485
Molecular FormulaC17H32F3N5O
Molecular Weight379.47 g/mol
Exact Mass379.26
IUPAC NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-14(17(18,19)20)24-7-9-25(10-8-24)15(21-2)22-13-16(23(3)4)5-11-26-12-6-16/h14H,5-13H2,1-4H3,(H,21,22)
InChIKeyYADGWQODDXXTCC-UHFFFAOYSA-N
XLogP1.24
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.24
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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Related Compounds

N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376098
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376099
N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376284
N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376285
N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376492
N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376493
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376496
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376497
N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377466
N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377467
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377484
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378150

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377485) is N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC1(N(C)C)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YADGWQODDXXTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O/c1-14(17(18,19)20)24-7-9-25(10-8-24)15(21-2)22-13-16(23(3)4)5-11-26-12-6-16/h14H,5-13H2,1-4H3,(H,21,22).
What are the key properties of N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 379.47 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).