tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate

C22H32N2O4 — CID 72690093

IUPACtert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C22H32N2O4/c1-6-22(7-2,15-23-20(26)28-21(3,4)5)24-19(25)11-9-16-8-10-18-17(14-16)12-13-27-18/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyGXSUVPVNHZAPTA-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate

tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate (PubChem CID 72690093) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
PubChem CID72690093
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)C=Cc1ccc2c(c1)CCO2
InChIInChI=1S/C22H32N2O4/c1-6-22(7-2,15-23-20(26)28-21(3,4)5)24-19(25)11-9-16-8-10-18-17(14-16)12-13-27-18/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,23,26)(H,24,25)
InChIKeyGXSUVPVNHZAPTA-UHFFFAOYSA-N
XLogP3.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,5,5-tetramethyl-N-[2-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]ethyl]-1H-pyrrole-3-carboxamide
CID 14306925
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(2-(((4-methyl-2-(2-propenyl)phenoxy)acetyl)amino)ethyl)-2,2,5,5-tetramethyl-, monohydrochloride
CID 14306926
2,2,5,5-tetramethyl-N-[3-[[2-(4-methyl-2-prop-2-enylphenoxy)acetyl]amino]propyl]-1H-pyrrole-3-carboxamide
CID 14306906
[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate
CID 100693457
N-(1-(2,3-dihydrobenzofuran-5-yl)propan-2-yl)acetamide
CID 92065367
3-(2,4-difluorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]prop-2-enamide
CID 69844479
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 69845423
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2,3-dimethylcyclohexyl)prop-2-enamide
CID 42929411
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-methylprop-2-enamide
CID 60714179
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 33315002
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33317621
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 33319337

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate (CID 72690093) is tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate is CCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)C=Cc1ccc2c(c1)CCO2.
What is the InChIKey of tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
The InChIKey is GXSUVPVNHZAPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-6-22(7-2,15-23-20(26)28-21(3,4)5)24-19(25)11-9-16-8-10-18-17(14-16)12-13-27-18/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,23,26)(H,24,25).
What are the key properties of tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate?
tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate is sourced from PubChem (CID 72690093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).