[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C21H19NO7 — CID 7623757

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO7/c23-20(22-11-15-2-5-17-19(10-15)29-13-28-17)12-27-21(24)6-3-14-1-4-16-18(9-14)26-8-7-25-16/h1-6,9-10H,7-8,11-13H2,(H,22,23)/b6-3+
InChIKeyXWAMBRQEJCDEFL-ZZXKWVIFSA-N
MW397.38 g/mol
LogP2.06
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7623757) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7623757
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO7/c23-20(22-11-15-2-5-17-19(10-15)29-13-28-17)12-27-21(24)6-3-14-1-4-16-18(9-14)26-8-7-25-16/h1-6,9-10H,7-8,11-13H2,(H,22,23)/b6-3+
InChIKeyXWAMBRQEJCDEFL-ZZXKWVIFSA-N
XLogP2.06
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622095
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622109
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3971921
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338370
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7623757) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is XWAMBRQEJCDEFL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H19NO7/c23-20(22-11-15-2-5-17-19(10-15)29-13-28-17)12-27-21(24)6-3-14-1-4-16-18(9-14)26-8-7-25-16/h1-6,9-10H,7-8,11-13H2,(H,22,23)/b6-3+.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7623757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).