tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate

C18H26FN5O3 — CID 111089435

IUPACtert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C18H26FN5O3/c1-18(2,3)27-17(26)24-9-7-23(8-10-24)16(20)21-12-15(25)22-14-6-4-5-13(19)11-14/h4-6,11H,7-10,12H2,1-3H3,(H2,20,21)(H,22,25)
InChIKeyVBLXLCAOXUXXSX-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.63
Rot. Bonds3

About tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111089435) has the molecular formula C18H26FN5O3 and a molecular weight of 379.44 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111089435
Molecular FormulaC18H26FN5O3
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC Nametert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C18H26FN5O3/c1-18(2,3)27-17(26)24-9-7-23(8-10-24)16(20)21-12-15(25)22-14-6-4-5-13(19)11-14/h4-6,11H,7-10,12H2,1-3H3,(H2,20,21)(H,22,25)
InChIKeyVBLXLCAOXUXXSX-UHFFFAOYSA-N
XLogP1.63
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111089332
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089441
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
2-[[amino-(tert-butylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089389
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073791
tert-butyl 4-[(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 126508345
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801615
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111807496
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070953
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111089435) is tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VBLXLCAOXUXXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O3/c1-18(2,3)27-17(26)24-9-7-23(8-10-24)16(20)21-12-15(25)22-14-6-4-5-13(19)11-14/h4-6,11H,7-10,12H2,1-3H3,(H2,20,21)(H,22,25).
What are the key properties of tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111089435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).