2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H31N3O4 — CID 10454420

IUPAC2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccccc1N1CCN(CC(O)CN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C23H31N3O4/c1-2-30-21-10-6-5-9-20(21)25-13-11-24(12-14-25)15-17(27)16-26-22(28)18-7-3-4-8-19(18)23(26)29/h3-6,9-10,17-19,27H,2,7-8,11-16H2,1H3
InChIKeyUSVBSRXRUSYYEG-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.52
Rot. Bonds7

About 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10454420) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10454420
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCOc1ccccc1N1CCN(CC(O)CN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C23H31N3O4/c1-2-30-21-10-6-5-9-20(21)25-13-11-24(12-14-25)15-17(27)16-26-22(28)18-7-3-4-8-19(18)23(26)29/h3-6,9-10,17-19,27H,2,7-8,11-16H2,1H3
InChIKeyUSVBSRXRUSYYEG-UHFFFAOYSA-N
XLogP1.52
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11511074
(3aS,7aR)-2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304487
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11539770
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304413
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856436
(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51642300
1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3947171
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol
CID 4555412
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
CID 45261253
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10454420) is 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOc1ccccc1N1CCN(CC(O)CN2C(=O)C3CC=CCC3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is USVBSRXRUSYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-2-30-21-10-6-5-9-20(21)25-13-11-24(12-14-25)15-17(27)16-26-22(28)18-7-3-4-8-19(18)23(26)29/h3-6,9-10,17-19,27H,2,7-8,11-16H2,1H3.
What are the key properties of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10454420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).