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

C29H31N3O3 — CID 85469812

IUPAC2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C29H31N3O3/c1-2-35-27-10-6-5-9-26(27)31-19-17-30(18-20-31)16-15-22-11-13-23(14-12-22)21-32-28(33)24-7-3-4-8-25(24)29(32)34/h3-14H,2,15-21H2,1H3
InChIKeyQSDSOTZIODPCOC-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.25
Rot. Bonds8

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

2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469812) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469812
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C29H31N3O3/c1-2-35-27-10-6-5-9-26(27)31-19-17-30(18-20-31)16-15-22-11-13-23(14-12-22)21-32-28(33)24-7-3-4-8-25(24)29(32)34/h3-14H,2,15-21H2,1H3
InChIKeyQSDSOTZIODPCOC-UHFFFAOYSA-N
XLogP4.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.25
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-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469812) is 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is CCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is QSDSOTZIODPCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-35-27-10-6-5-9-26(27)31-19-17-30(18-20-31)16-15-22-11-13-23(14-12-22)21-32-28(33)24-7-3-4-8-25(24)29(32)34/h3-14H,2,15-21H2,1H3.
What are the key properties of 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 469.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).