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

C13H25F3IN5O2 — CID 111501504

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C13H24F3N5O2.HI/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);1H
InChIKeyNPVMQJBZRXVABE-UHFFFAOYSA-N
MW467.27 g/mol
LogP0.70
Rot. Bonds5

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

N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111501504) has the molecular formula C13H25F3IN5O2 and a molecular weight of 467.27 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;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111501504
Molecular FormulaC13H25F3IN5O2
Molecular Weight467.27 g/mol
Exact Mass467.10
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C13H24F3N5O2.HI/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);1H
InChIKeyNPVMQJBZRXVABE-UHFFFAOYSA-N
XLogP0.70
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 50.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
2-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671035
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500638
N-tert-butyl-2-[(N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 75532327
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
2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500521
N-methyl-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671103

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;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111501504) is N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide.
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;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(=O)N(C)CC(F)(F)F.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is NPVMQJBZRXVABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5O2.HI/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);1H.
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;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 467.27 g/mol, XLogP of 0.70, 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;hydroiodide is sourced from PubChem (CID 111501504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).