tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate

C18H26F2N2O2 — CID 59389214

IUPACtert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate
SMILESC=CCNC(CN(CC)C(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H26F2N2O2/c1-6-8-21-16(13-9-14(19)11-15(20)10-13)12-22(7-2)17(23)24-18(3,4)5/h6,9-11,16,21H,1,7-8,12H2,2-5H3
InChIKeyGXWNBEUNNOYIBY-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate

tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate (PubChem CID 59389214) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate
PubChem CID59389214
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Nametert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate
SMILESC=CCNC(CN(CC)C(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H26F2N2O2/c1-6-8-21-16(13-9-14(19)11-15(20)10-13)12-22(7-2)17(23)24-18(3,4)5/h6,9-11,16,21H,1,7-8,12H2,2-5H3
InChIKeyGXWNBEUNNOYIBY-UHFFFAOYSA-N
XLogP4.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate (CID 59389214) is tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate is C=CCNC(CN(CC)C(=O)OC(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate?
The InChIKey is GXWNBEUNNOYIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-6-8-21-16(13-9-14(19)11-15(20)10-13)12-22(7-2)17(23)24-18(3,4)5/h6,9-11,16,21H,1,7-8,12H2,2-5H3.
What are the key properties of tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate?
tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate has a molecular weight of 340.41 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,5-difluorophenyl)-2-(prop-2-enylamino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 59389214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).