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

C28H29N3O3 — CID 85469756

IUPAC2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O3/c1-34-24-12-10-23(11-13-24)30-18-16-29(17-19-30)15-14-21-6-8-22(9-7-21)20-31-27(32)25-4-2-3-5-26(25)28(31)33/h2-13H,14-20H2,1H3
InChIKeyISPCNZUBOFRBCL-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.86
Rot. Bonds7

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

2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469756) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469756
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O3/c1-34-24-12-10-23(11-13-24)30-18-16-29(17-19-30)15-14-21-6-8-22(9-7-21)20-31-27(32)25-4-2-3-5-26(25)28(31)33/h2-13H,14-20H2,1H3
InChIKeyISPCNZUBOFRBCL-UHFFFAOYSA-N
XLogP3.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469756) is 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is COc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is ISPCNZUBOFRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-34-24-12-10-23(11-13-24)30-18-16-29(17-19-30)15-14-21-6-8-22(9-7-21)20-31-27(32)25-4-2-3-5-26(25)28(31)33/h2-13H,14-20H2,1H3.
What are the key properties of 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 455.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).