[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C25H28N2O5 — CID 2478298

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)ccc1OCC#N
InChIInChI=1S/C25H28N2O5/c1-25(2,3)27(17-20-8-6-5-7-9-20)23(28)18-32-24(29)13-11-19-10-12-21(31-15-14-26)22(16-19)30-4/h5-13,16H,15,17-18H2,1-4H3/b13-11+
InChIKeyDQSXDZSNPSAFCH-ACCUITESSA-N
MW436.51 g/mol
LogP3.98
Rot. Bonds9

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2478298) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID2478298
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)ccc1OCC#N
InChIInChI=1S/C25H28N2O5/c1-25(2,3)27(17-20-8-6-5-7-9-20)23(28)18-32-24(29)13-11-19-10-12-21(31-15-14-26)22(16-19)30-4/h5-13,16H,15,17-18H2,1-4H3/b13-11+
InChIKeyDQSXDZSNPSAFCH-ACCUITESSA-N
XLogP3.98
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4312690
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
[(1S)-1,2-diphenylethyl] (Z)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97435275
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186665
[2-(3,3-diphenylpropylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42969974
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186668
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2478298) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)ccc1OCC#N.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is DQSXDZSNPSAFCH-ACCUITESSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)27(17-20-8-6-5-7-9-20)23(28)18-32-24(29)13-11-19-10-12-21(31-15-14-26)22(16-19)30-4/h5-13,16H,15,17-18H2,1-4H3/b13-11+.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 436.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2478298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).