1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione

C25H29N3O4 — CID 110546480

IUPAC1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-2-32-21-10-8-20(9-11-21)22-23(27-14-12-26(13-15-27)16-17-29)25(31)28(24(22)30)18-19-6-4-3-5-7-19/h3-11,29H,2,12-18H2,1H3
InChIKeyCBQNHZJTFLALOT-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.98
Rot. Bonds8

About 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione

1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (PubChem CID 110546480) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
PubChem CID110546480
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-2-32-21-10-8-20(9-11-21)22-23(27-14-12-26(13-15-27)16-17-29)25(31)28(24(22)30)18-19-6-4-3-5-7-19/h3-11,29H,2,12-18H2,1H3
InChIKeyCBQNHZJTFLALOT-UHFFFAOYSA-N
XLogP1.98
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
1-benzyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546476
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575045
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577487
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577092
1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546265
1-hexyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551522

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione (CID 110546480) is 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is CBQNHZJTFLALOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-2-32-21-10-8-20(9-11-21)22-23(27-14-12-26(13-15-27)16-17-29)25(31)28(24(22)30)18-19-6-4-3-5-7-19/h3-11,29H,2,12-18H2,1H3.
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione?
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110546480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).