tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate

C16H24FN3O2 — CID 111785937

IUPACtert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
SMILESC/N=C(/NCCc1ccccc1F)NCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-14(21)11-20-15(18-4)19-10-9-12-7-5-6-8-13(12)17/h5-8H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeySMOZPHHLARJPBS-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate

tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate (PubChem CID 111785937) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
PubChem CID111785937
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
SMILESC/N=C(/NCCc1ccccc1F)NCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-14(21)11-20-15(18-4)19-10-9-12-7-5-6-8-13(12)17/h5-8H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeySMOZPHHLARJPBS-UHFFFAOYSA-N
XLogP1.87
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.87
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

tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
tert-butyl 2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetate;hydroiodide
CID 111783977
tert-butyl N-[2-[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885554
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate (CID 111785937) is tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate is C/N=C(/NCCc1ccccc1F)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate?
The InChIKey is SMOZPHHLARJPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-14(21)11-20-15(18-4)19-10-9-12-7-5-6-8-13(12)17/h5-8H,9-11H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate?
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate has a molecular weight of 309.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate is sourced from PubChem (CID 111785937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).