[2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C18H17NO5 — CID 2998520

IUPAC[2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1
InChIInChI=1S/C18H17NO5/c20-17(19-11-13-4-2-1-3-5-13)12-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h1-7,10H,8-9,11-12H2,(H,19,20)
InChIKeySUEGOQSDCFDATC-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.93
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2998520) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2998520
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1
InChIInChI=1S/C18H17NO5/c20-17(19-11-13-4-2-1-3-5-13)12-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h1-7,10H,8-9,11-12H2,(H,19,20)
InChIKeySUEGOQSDCFDATC-UHFFFAOYSA-N
XLogP1.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2998520) is [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is SUEGOQSDCFDATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-17(19-11-13-4-2-1-3-5-13)12-24-18(21)14-6-7-15-16(10-14)23-9-8-22-15/h1-7,10H,8-9,11-12H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2998520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).