3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C22H24N4O4 — CID 166648831

IUPAC3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2noc3ccc4cc(OCCN5CCNCC5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H24N4O4/c27-19-6-4-17(22(28)24-19)21-20-16-3-2-15(13-14(16)1-5-18(20)30-25-21)29-12-11-26-9-7-23-8-10-26/h1-3,5,13,17,23H,4,6-12H2,(H,24,27,28)
InChIKeyHLQYZNPXKFFRAC-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.79
Rot. Bonds5

About 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 166648831) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
PubChem CID166648831
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2noc3ccc4cc(OCCN5CCNCC5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H24N4O4/c27-19-6-4-17(22(28)24-19)21-20-16-3-2-15(13-14(16)1-5-18(20)30-25-21)29-12-11-26-9-7-23-8-10-26/h1-3,5,13,17,23H,4,6-12H2,(H,24,27,28)
InChIKeyHLQYZNPXKFFRAC-UHFFFAOYSA-N
XLogP1.79
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165024623
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648993
tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
3-[1-methyl-6-(3-piperazin-1-ylpropoxy)indazol-3-yl]piperidine-2,6-dione
CID 170321837
3-(6-piperazin-1-ylbenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 167237945
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165058816

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 166648831) is 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is O=C1CCC(c2noc3ccc4cc(OCCN5CCNCC5)ccc4c23)C(=O)N1.
What is the InChIKey of 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The InChIKey is HLQYZNPXKFFRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-19-6-4-17(22(28)24-19)21-20-16-3-2-15(13-14(16)1-5-18(20)30-25-21)29-12-11-26-9-7-23-8-10-26/h1-3,5,13,17,23H,4,6-12H2,(H,24,27,28).
What are the key properties of 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 408.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166648831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).