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

C26H31N3O4 — CID 42247226

IUPAC4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)C(C)(C)C)CC4)c3C2=O)c1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)25(32)28-15-13-27(14-16-28)21-10-6-9-20-22(21)24(31)29(23(20)30)12-11-18-7-5-8-19(17-18)33-4/h5-10,17H,11-16H2,1-4H3
InChIKeyBZZNSKNUKKTAJH-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.23
Rot. Bonds5

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

4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 42247226) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID42247226
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)C(C)(C)C)CC4)c3C2=O)c1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)25(32)28-15-13-27(14-16-28)21-10-6-9-20-22(21)24(31)29(23(20)30)12-11-18-7-5-8-19(17-18)33-4/h5-10,17H,11-16H2,1-4H3
InChIKeyBZZNSKNUKKTAJH-UHFFFAOYSA-N
XLogP3.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 98340427
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273868
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide
CID 110819891
2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42272800
2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26277146
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione (CID 42247226) is 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione is COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)C(C)(C)C)CC4)c3C2=O)c1.
What is the InChIKey of 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is BZZNSKNUKKTAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)25(32)28-15-13-27(14-16-28)21-10-6-9-20-22(21)24(31)29(23(20)30)12-11-18-7-5-8-19(17-18)33-4/h5-10,17H,11-16H2,1-4H3.
What are the key properties of 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?
4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 42247226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).