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

C25H29N3O4 — CID 110557087

IUPAC1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-17-14-18(2)16-20(15-17)28-24(30)22(19-4-6-21(32-3)7-5-19)23(25(28)31)27-10-8-26(9-11-27)12-13-29/h4-7,14-16,29H,8-13H2,1-3H3
InChIKeyIAAWBBWIKGHGMT-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.21
Rot. Bonds6

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

1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557087) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557087
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-17-14-18(2)16-20(15-17)28-24(30)22(19-4-6-21(32-3)7-5-19)23(25(28)31)27-10-8-26(9-11-27)12-13-29/h4-7,14-16,29H,8-13H2,1-3H3
InChIKeyIAAWBBWIKGHGMT-UHFFFAOYSA-N
XLogP2.21
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.21
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-(3,5-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110558427
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557467
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557674
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
1-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547267
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557232
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577487
1-(3-fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575731

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557087) is 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is IAAWBBWIKGHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-14-18(2)16-20(15-17)28-24(30)22(19-4-6-21(32-3)7-5-19)23(25(28)31)27-10-8-26(9-11-27)12-13-29/h4-7,14-16,29H,8-13H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).