N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C15H28F3N5O — CID 111501053

IUPACN-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCN(CC(C)C)CC1
InChIInChI=1S/C15H28F3N5O/c1-12(2)10-22-5-7-23(8-6-22)14(19-3)20-9-13(24)21(4)11-15(16,17)18/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyGCVDLJYAJPMMNM-UHFFFAOYSA-N
MW351.42 g/mol
LogP0.86
Rot. Bonds5

About N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501053) has the molecular formula C15H28F3N5O and a molecular weight of 351.42 g/mol. Its IUPAC name is N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501053
Molecular FormulaC15H28F3N5O
Molecular Weight351.42 g/mol
Exact Mass351.22
IUPAC NameN-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCN(CC(C)C)CC1
InChIInChI=1S/C15H28F3N5O/c1-12(2)10-22-5-7-23(8-6-22)14(19-3)20-9-13(24)21(4)11-15(16,17)18/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyGCVDLJYAJPMMNM-UHFFFAOYSA-N
XLogP0.86
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.86
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'}

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Related Compounds

2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501043
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500512
2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111327006
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109485259
N-amino-N'-methyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 104881910
(3R)-3-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 97023650
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide
CID 111501505
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111501504
2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500521
ethane;1-(2-methylpropyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 168904282
N-methyl-2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501528
2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109482452

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 111501053) is N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCN(CC(C)C)CC1.
What is the InChIKey of N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GCVDLJYAJPMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O/c1-12(2)10-22-5-7-23(8-6-22)14(19-3)20-9-13(24)21(4)11-15(16,17)18/h12H,5-11H2,1-4H3,(H,19,20).
What are the key properties of N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 351.42 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).