2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione

C23H27N3O5 — CID 74226848

IUPAC2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
SMILESCOc1ccc(N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1
InChIInChI=1S/C23H27N3O5/c1-30-17-7-8-20(21(13-17)31-2)25-11-9-24(10-12-25)14-16(27)15-26-22(28)18-5-3-4-6-19(18)23(26)29/h3-8,13,16,27H,9-12,14-15H2,1-2H3
InChIKeySQQPDFAZFMCXDN-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.48
Rot. Bonds7

About 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione

2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 74226848) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID74226848
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
SMILESCOc1ccc(N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1
InChIInChI=1S/C23H27N3O5/c1-30-17-7-8-20(21(13-17)31-2)25-11-9-24(10-12-25)14-16(27)15-26-22(28)18-5-3-4-6-19(18)23(26)29/h3-8,13,16,27H,9-12,14-15H2,1-2H3
InChIKeySQQPDFAZFMCXDN-UHFFFAOYSA-N
XLogP1.48
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]isoindole-1,3-dione
CID 3771326
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
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-methylphenyl)benzamide
CID 45484368
2-[(3S)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]isoindole-1,3-dione
CID 172697434
1-(2,4-dimethoxyphenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
CID 66898955
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione (CID 74226848) is 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione is COc1ccc(N2CCN(CC(O)CN3C(=O)c4ccccc4C3=O)CC2)c(OC)c1.
What is the InChIKey of 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is SQQPDFAZFMCXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-30-17-7-8-20(21(13-17)31-2)25-11-9-24(10-12-25)14-16(27)15-26-22(28)18-5-3-4-6-19(18)23(26)29/h3-8,13,16,27H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 74226848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).