[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C22H23NO6 — CID 9337417

IUPAC[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOCCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO6/c1-26-12-11-23(14-18-5-3-2-4-6-18)21(24)15-27-22(25)10-8-17-7-9-19-20(13-17)29-16-28-19/h2-10,13H,11-12,14-16H2,1H3/b10-8+
InChIKeyIYGYRBIWGMZYMO-CSKARUKUSA-N
MW397.43 g/mol
LogP2.65
Rot. Bonds9

About [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 9337417) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID9337417
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOCCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO6/c1-26-12-11-23(14-18-5-3-2-4-6-18)21(24)15-27-22(25)10-8-17-7-9-19-20(13-17)29-16-28-19/h2-10,13H,11-12,14-16H2,1H3/b10-8+
InChIKeyIYGYRBIWGMZYMO-CSKARUKUSA-N
XLogP2.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.65
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-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491157
[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860757
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337594
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
CID 156718884
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 9337417) is [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is COCCN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is IYGYRBIWGMZYMO-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-12-11-23(14-18-5-3-2-4-6-18)21(24)15-27-22(25)10-8-17-7-9-19-20(13-17)29-16-28-19/h2-10,13H,11-12,14-16H2,1H3/b10-8+.
What are the key properties of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 397.43 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 9337417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).