[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C19H22N2O5 — CID 8886497

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1cccn1C
InChIInChI=1S/C19H22N2O5/c1-3-21(12-14-6-7-16-17(11-14)25-10-9-24-16)18(22)13-26-19(23)15-5-4-8-20(15)2/h4-8,11H,3,9-10,12-13H2,1-2H3
InChIKeyHXJDTXGVRKIOBV-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.00
Rot. Bonds6

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 8886497) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID8886497
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1cccn1C
InChIInChI=1S/C19H22N2O5/c1-3-21(12-14-6-7-16-17(11-14)25-10-9-24-16)18(22)13-26-19(23)15-5-4-8-20(15)2/h4-8,11H,3,9-10,12-13H2,1-2H3
InChIKeyHXJDTXGVRKIOBV-UHFFFAOYSA-N
XLogP2.00
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196483
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644431
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641310
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197667
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203020
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199745
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 55307562
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 8886497) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is HXJDTXGVRKIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-3-21(12-14-6-7-16-17(11-14)25-10-9-24-16)18(22)13-26-19(23)15-5-4-8-20(15)2/h4-8,11H,3,9-10,12-13H2,1-2H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8886497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).