[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H19NO5 — CID 2356972

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-18(20-9-8-14-4-2-1-3-5-14)13-25-19(22)15-6-7-16-17(12-15)24-11-10-23-16/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyRRWHQPHUNIVKCP-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.97
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2356972) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2356972
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C19H19NO5/c21-18(20-9-8-14-4-2-1-3-5-14)13-25-19(22)15-6-7-16-17(12-15)24-11-10-23-16/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyRRWHQPHUNIVKCP-UHFFFAOYSA-N
XLogP1.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
[2-(Cyclopentylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2337903
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 2358594
2-(4-acetyl-2-methoxyphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536503
[2-(Cyclopropylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592182
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2911466
Methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
CID 3646368
(2-Oxo-2-pyrrolidin-1-ylethyl) 3,4-diethoxybenzoate
CID 4033365
[2-Oxo-2-(1-phenylethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 4042310
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 4788548
[2-(Methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4856725

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2356972) is [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is RRWHQPHUNIVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-18(20-9-8-14-4-2-1-3-5-14)13-25-19(22)15-6-7-16-17(12-15)24-11-10-23-16/h1-7,12H,8-11,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2356972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).