(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione

C22H33N3O4 — CID 7117211

IUPAC(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(OCCN2CCN([C@@H]3CC(=O)N(CCC(C)C)C3=O)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-17(2)8-9-25-21(26)16-20(22(25)27)24-12-10-23(11-13-24)14-15-29-19-6-4-18(28-3)5-7-19/h4-7,17,20H,8-16H2,1-3H3/t20-/m1/s1
InChIKeyDYKLDLFQOHIPEA-HXUWFJFHSA-N
MW403.52 g/mol
LogP1.87
Rot. Bonds9

About (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione

(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione (PubChem CID 7117211) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione
PubChem CID7117211
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(OCCN2CCN([C@@H]3CC(=O)N(CCC(C)C)C3=O)CC2)cc1
InChIInChI=1S/C22H33N3O4/c1-17(2)8-9-25-21(26)16-20(22(25)27)24-12-10-23(11-13-24)14-15-29-19-6-4-18(28-3)5-7-19/h4-7,17,20H,8-16H2,1-3H3/t20-/m1/s1
InChIKeyDYKLDLFQOHIPEA-HXUWFJFHSA-N
XLogP1.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.87
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-(2-phenoxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 98345869
1-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-ylpiperazine
CID 47010456
(3aR,7aR)-2-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171344
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770
1-[2-(4-methoxyphenoxy)ethyl]-3-methylpiperidin-4-one
CID 114500510
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 7456330
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 51613197
1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfanylpiperazine
CID 145385091
1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione (CID 7117211) is (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione is COc1ccc(OCCN2CCN([C@@H]3CC(=O)N(CCC(C)C)C3=O)CC2)cc1.
What is the InChIKey of (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione?
The InChIKey is DYKLDLFQOHIPEA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-17(2)8-9-25-21(26)16-20(22(25)27)24-12-10-23(11-13-24)14-15-29-19-6-4-18(28-3)5-7-19/h4-7,17,20H,8-16H2,1-3H3/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione?
(3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione has a molecular weight of 403.52 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-1-(3-methylbutyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7117211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).