2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione

C23H27N3O3 — CID 33022712

IUPAC2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-29-19-9-7-18(8-10-19)17-25-15-13-24(14-16-25)11-4-12-26-22(27)20-5-2-3-6-21(20)23(26)28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyDWKGTESLFPLMJN-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.50
Rot. Bonds7

About 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 33022712) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione
PubChem CID33022712
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-29-19-9-7-18(8-10-19)17-25-15-13-24(14-16-25)11-4-12-26-22(27)20-5-2-3-6-21(20)23(26)28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyDWKGTESLFPLMJN-UHFFFAOYSA-N
XLogP2.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione (CID 33022712) is 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione is COc1ccc(CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is DWKGTESLFPLMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-19-9-7-18(8-10-19)17-25-15-13-24(14-16-25)11-4-12-26-22(27)20-5-2-3-6-21(20)23(26)28/h2-3,5-10H,4,11-17H2,1H3.
What are the key properties of 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 393.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 33022712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).