N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide

C13H24F3N5O2 — CID 111501505

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C13H24F3N5O2/c1-12(2,3)20-9(22)6-18-11(17-4)19-7-10(23)21(5)8-13(14,15)16/h6-8H2,1-5H3,(H,20,22)(H2,17,18,19)
InChIKeyHLSASVIESCXQHV-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.09
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide (PubChem CID 111501505) has the molecular formula C13H24F3N5O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide
PubChem CID111501505
Molecular FormulaC13H24F3N5O2
Molecular Weight339.36 g/mol
Exact Mass339.19
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C13H24F3N5O2/c1-12(2,3)20-9(22)6-18-11(17-4)19-7-10(23)21(5)8-13(14,15)16/h6-8H2,1-5H3,(H,20,22)(H2,17,18,19)
InChIKeyHLSASVIESCXQHV-UHFFFAOYSA-N
XLogP0.09
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111501504
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[(N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 75532327
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496
2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500521
2-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671035
N-methyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111500807
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500638
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500206
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500322

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide (CID 111501505) is N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide?
The InChIKey is HLSASVIESCXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5O2/c1-12(2,3)20-9(22)6-18-11(17-4)19-7-10(23)21(5)8-13(14,15)16/h6-8H2,1-5H3,(H,20,22)(H2,17,18,19).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide has a molecular weight of 339.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111501505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).