tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate

C18H25FN2O3 — CID 72684848

IUPACtert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate
SMILESCCN(CCNC(=O)C=Cc1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O3/c1-5-21(17(23)24-18(2,3)4)12-11-20-16(22)10-9-14-7-6-8-15(19)13-14/h6-10,13H,5,11-12H2,1-4H3,(H,20,22)
InChIKeyMQXZRYBJARIDHC-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate

tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate (PubChem CID 72684848) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate
PubChem CID72684848
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate
SMILESCCN(CCNC(=O)C=Cc1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O3/c1-5-21(17(23)24-18(2,3)4)12-11-20-16(22)10-9-14-7-6-8-15(19)13-14/h6-10,13H,5,11-12H2,1-4H3,(H,20,22)
InChIKeyMQXZRYBJARIDHC-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
CID 72685714
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9022525
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46540605
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
1-[2-(diethylamino)ethyl]-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906211
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate (CID 72684848) is tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate is CCN(CCNC(=O)C=Cc1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate?
The InChIKey is MQXZRYBJARIDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-5-21(17(23)24-18(2,3)4)12-11-20-16(22)10-9-14-7-6-8-15(19)13-14/h6-10,13H,5,11-12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate is sourced from PubChem (CID 72684848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).