[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C19H24N2O6 — CID 9337594

IUPAC[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCCN(CC)C(=O)CN(C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N2O6/c1-4-21(5-2)17(22)11-20(3)18(23)12-25-19(24)9-7-14-6-8-15-16(10-14)27-13-26-15/h6-10H,4-5,11-13H2,1-3H3/b9-7+
InChIKeySSVWCZKGJDYNOI-VQHVLOKHSA-N
MW376.41 g/mol
LogP1.30
Rot. Bonds8

About [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 9337594) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID9337594
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCCN(CC)C(=O)CN(C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H24N2O6/c1-4-21(5-2)17(22)11-20(3)18(23)12-25-19(24)9-7-14-6-8-15-16(10-14)27-13-26-15/h6-10H,4-5,11-13H2,1-3H3/b9-7+
InChIKeySSVWCZKGJDYNOI-VQHVLOKHSA-N
XLogP1.30
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.30
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-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337417
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 18281287
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 9337594) is [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is CCN(CC)C(=O)CN(C)C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is SSVWCZKGJDYNOI-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-4-21(5-2)17(22)11-20(3)18(23)12-25-19(24)9-7-14-6-8-15-16(10-14)27-13-26-15/h6-10H,4-5,11-13H2,1-3H3/b9-7+.
What are the key properties of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 9337594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).