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

C30H33N3O4 — CID 23627428

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCCOc1cc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)ccc1OC
InChIInChI=1S/C30H33N3O4/c1-4-37-27-19-22(13-14-26(27)36-3)20-33-29(34)24-11-8-12-25(28(24)30(33)35)32-17-15-31(16-18-32)21(2)23-9-6-5-7-10-23/h5-14,19,21H,4,15-18,20H2,1-3H3/t21-/m1/s1
InChIKeyVIPOPHLUQJOGHA-OAQYLSRUSA-N
MW499.61 g/mol
LogP4.77
Rot. Bonds8

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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627428) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID23627428
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCCOc1cc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)ccc1OC
InChIInChI=1S/C30H33N3O4/c1-4-37-27-19-22(13-14-26(27)36-3)20-33-29(34)24-11-8-12-25(28(24)30(33)35)32-17-15-31(16-18-32)21(2)23-9-6-5-7-10-23/h5-14,19,21H,4,15-18,20H2,1-3H3/t21-/m1/s1
InChIKeyVIPOPHLUQJOGHA-OAQYLSRUSA-N
XLogP4.77
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627671
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627431
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 161055139
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 157132899
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-1-phenylmethanesulfonamide
CID 90840344
N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide
CID 143506532
4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45209271
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
CID 140592615

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 23627428) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is CCOc1cc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is VIPOPHLUQJOGHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-37-27-19-22(13-14-26(27)36-3)20-33-29(34)24-11-8-12-25(28(24)30(33)35)32-17-15-31(16-18-32)21(2)23-9-6-5-7-10-23/h5-14,19,21H,4,15-18,20H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 499.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).