3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione

C19H28N4O3+2 — CID 5054251

IUPAC3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
SMILESC[NH+]1CC[NH+](C2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C19H26N4O3/c1-20-6-8-22(9-7-20)17-14-18(24)23(19(17)25)16-4-2-15(3-5-16)21-10-12-26-13-11-21/h2-5,17H,6-14H2,1H3/p+2
InChIKeyZPHLPHBATUTHSA-UHFFFAOYSA-P
MW360.46 g/mol
LogP-2.43
Rot. Bonds3

About 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione

3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione (PubChem CID 5054251) has the molecular formula C19H28N4O3+2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
PubChem CID5054251
Molecular FormulaC19H28N4O3+2
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
SMILESC[NH+]1CC[NH+](C2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C19H26N4O3/c1-20-6-8-22(9-7-20)17-14-18(24)23(19(17)25)16-4-2-15(3-5-16)21-10-12-26-13-11-21/h2-5,17H,6-14H2,1H3/p+2
InChIKeyZPHLPHBATUTHSA-UHFFFAOYSA-P
XLogP-2.43
TPSA58.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7107917
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 4229549
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
1-[4-[chloro(difluoro)methoxy]phenyl]-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 4047802
ethyl 2-[4-[(3S)-3-morpholin-4-ium-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 7323101
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione (CID 5054251) is 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione is C[NH+]1CC[NH+](C2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1.
What is the InChIKey of 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
The InChIKey is ZPHLPHBATUTHSA-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N4O3/c1-20-6-8-22(9-7-20)17-14-18(24)23(19(17)25)16-4-2-15(3-5-16)21-10-12-26-13-11-21/h2-5,17H,6-14H2,1H3/p+2.
What are the key properties of 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione?
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione has a molecular weight of 360.46 g/mol, XLogP of -2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 5054251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).