tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate

C16H22F3N3O2 — CID 111783667

IUPACtert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
SMILESC/N=C(\NCC(=O)OC(C)(C)C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-13(23)10-22-14(20-4)21-9-11-6-5-7-12(8-11)16(17,18)19/h5-8H,9-10H2,1-4H3,(H2,20,21,22)
InChIKeyCJLASFXTWSUDQC-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate

tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate (PubChem CID 111783667) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
PubChem CID111783667
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
SMILESC/N=C(\NCC(=O)OC(C)(C)C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-13(23)10-22-14(20-4)21-9-11-6-5-7-12(8-11)16(17,18)19/h5-8H,9-10H2,1-4H3,(H2,20,21,22)
InChIKeyCJLASFXTWSUDQC-UHFFFAOYSA-N
XLogP2.71
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
tert-butyl 2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetate;hydroiodide
CID 111783977
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate (CID 111783667) is tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate is C/N=C(\NCC(=O)OC(C)(C)C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate?
The InChIKey is CJLASFXTWSUDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)24-13(23)10-22-14(20-4)21-9-11-6-5-7-12(8-11)16(17,18)19/h5-8H,9-10H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate?
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate has a molecular weight of 345.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate is sourced from PubChem (CID 111783667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).