(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione

C23H27N3O4 — CID 98345869

IUPAC(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCN(CCOc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-29-19-9-7-18(8-10-19)26-22(27)17-21(23(26)28)25-13-11-24(12-14-25)15-16-30-20-5-3-2-4-6-20/h2-10,21H,11-17H2,1H3/t21-/m0/s1
InChIKeyQNGZWQNAHXPGJC-NRFANRHFSA-N
MW409.49 g/mol
LogP2.02
Rot. Bonds7

About (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 98345869) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID98345869
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCN(CCOc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O4/c1-29-19-9-7-18(8-10-19)26-22(27)17-21(23(26)28)25-13-11-24(12-14-25)15-16-30-20-5-3-2-4-6-20/h2-10,21H,11-17H2,1H3/t21-/m0/s1
InChIKeyQNGZWQNAHXPGJC-NRFANRHFSA-N
XLogP2.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.02
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

(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3S)-1-(4-methoxyphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1098250
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
3-(4-benzhydrylpiperazin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2849630
(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione
CID 7117211
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 98345869) is (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N3CCN(CCOc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is QNGZWQNAHXPGJC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-19-9-7-18(8-10-19)26-22(27)17-21(23(26)28)25-13-11-24(12-14-25)15-16-30-20-5-3-2-4-6-20/h2-10,21H,11-17H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 409.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98345869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).