(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C22H25ClN3O3+ — CID 6977938

IUPAC(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1
InChIInChI=1S/C22H24ClN3O3/c1-2-29-19-8-6-17(7-9-19)26-21(27)15-20(22(26)28)25-12-10-24(11-13-25)18-5-3-4-16(23)14-18/h3-9,14,20H,2,10-13,15H2,1H3/p+1/t20-/m0/s1
InChIKeyLLCZBJBOEWZNSP-FQEVSTJZSA-O
MW414.91 g/mol
LogP1.78
Rot. Bonds5

About (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 6977938) has the molecular formula C22H25ClN3O3+ and a molecular weight of 414.91 g/mol. Its IUPAC name is (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID6977938
Molecular FormulaC22H25ClN3O3+
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1
InChIInChI=1S/C22H24ClN3O3/c1-2-29-19-8-6-17(7-9-19)26-21(27)15-20(22(26)28)25-12-10-24(11-13-25)18-5-3-4-16(23)14-18/h3-9,14,20H,2,10-13,15H2,1H3/p+1/t20-/m0/s1
InChIKeyLLCZBJBOEWZNSP-FQEVSTJZSA-O
XLogP1.78
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.78
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)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 6977938) is (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is LLCZBJBOEWZNSP-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24ClN3O3/c1-2-29-19-8-6-17(7-9-19)26-21(27)15-20(22(26)28)25-12-10-24(11-13-25)18-5-3-4-16(23)14-18/h3-9,14,20H,2,10-13,15H2,1H3/p+1/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 414.91 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6977938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).