tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate

C17H26FN3O2 — CID 111782846

IUPACtert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C17H26FN3O2/c1-5-19-16(21-12-15(22)23-17(2,3)4)20-11-10-13-6-8-14(18)9-7-13/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyANTGSEXYXZBAEW-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.27
Rot. Bonds6

About tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate

tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate (PubChem CID 111782846) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate
PubChem CID111782846
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nametert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCCc1ccc(F)cc1
InChIInChI=1S/C17H26FN3O2/c1-5-19-16(21-12-15(22)23-17(2,3)4)20-11-10-13-6-8-14(18)9-7-13/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21)
InChIKeyANTGSEXYXZBAEW-UHFFFAOYSA-N
XLogP2.27
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.27
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-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111230554
tert-butyl 2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetate
CID 111544491
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
tert-butyl 2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetate
CID 111548161
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111229063
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773779
tert-butyl 2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]acetate
CID 111787321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate (CID 111782846) is tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCCc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate?
The InChIKey is ANTGSEXYXZBAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-5-19-16(21-12-15(22)23-17(2,3)4)20-11-10-13-6-8-14(18)9-7-13/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21).
What are the key properties of tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate?
tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate has a molecular weight of 323.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]acetate is sourced from PubChem (CID 111782846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).