3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione

C26H31N3O4 — CID 110563846

IUPAC3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C26H31N3O4/c1-4-27-14-16-28(17-15-27)24-23(20-10-11-21(32-2)22(18-20)33-3)25(30)29(26(24)31)13-12-19-8-6-5-7-9-19/h5-11,18H,4,12-17H2,1-3H3
InChIKeyHDPZWRVGBFXHHP-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.66
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110563846) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110563846
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C26H31N3O4/c1-4-27-14-16-28(17-15-27)24-23(20-10-11-21(32-2)22(18-20)33-3)25(30)29(26(24)31)13-12-19-8-6-5-7-9-19/h5-11,18H,4,12-17H2,1-3H3
InChIKeyHDPZWRVGBFXHHP-UHFFFAOYSA-N
XLogP2.66
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.66
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110564377
3-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110564136
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
3-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559523
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563850
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565149
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543257

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110563846) is 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCc3ccccc3)C2=O)CC1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is HDPZWRVGBFXHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-27-14-16-28(17-15-27)24-23(20-10-11-21(32-2)22(18-20)33-3)25(30)29(26(24)31)13-12-19-8-6-5-7-9-19/h5-11,18H,4,12-17H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 449.55 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110563846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).