[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C21H23BrN2O5 — CID 25162551

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O5/c1-13(14-6-8-15(22)9-7-14)23-18(25)12-29-19(26)10-11-24-20(27)16-4-2-3-5-17(16)21(24)28/h2-3,6-9,13,16-17H,4-5,10-12H2,1H3,(H,23,25)
InChIKeyHKUOFAICXHQQDX-UHFFFAOYSA-N
MW463.33 g/mol
LogP2.51
Rot. Bonds7

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 25162551) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID25162551
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O5/c1-13(14-6-8-15(22)9-7-14)23-18(25)12-29-19(26)10-11-24-20(27)16-4-2-3-5-17(16)21(24)28/h2-3,6-9,13,16-17H,4-5,10-12H2,1H3,(H,23,25)
InChIKeyHKUOFAICXHQQDX-UHFFFAOYSA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 25162551) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CC(NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is HKUOFAICXHQQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-13(14-6-8-15(22)9-7-14)23-18(25)12-29-19(26)10-11-24-20(27)16-4-2-3-5-17(16)21(24)28/h2-3,6-9,13,16-17H,4-5,10-12H2,1H3,(H,23,25).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 463.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 25162551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).