(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C22H26N3O3+ — CID 7447770

IUPAC(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-2-28-19-10-8-18(9-11-19)25-21(26)16-20(22(25)27)24-14-12-23(13-15-24)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3/p+1/t20-/m0/s1
InChIKeyWIXMQYGUYSUFSZ-FQEVSTJZSA-O
MW380.47 g/mol
LogP1.12
Rot. Bonds5

About (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7447770) has the molecular formula C22H26N3O3+ and a molecular weight of 380.47 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7447770
Molecular FormulaC22H26N3O3+
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-2-28-19-10-8-18(9-11-19)25-21(26)16-20(22(25)27)24-14-12-23(13-15-24)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3/p+1/t20-/m0/s1
InChIKeyWIXMQYGUYSUFSZ-FQEVSTJZSA-O
XLogP1.12
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7447770) is (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is WIXMQYGUYSUFSZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H25N3O3/c1-2-28-19-10-8-18(9-11-19)25-21(26)16-20(22(25)27)24-14-12-23(13-15-24)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3/p+1/t20-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 380.47 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7447770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).