3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione

C21H21N4O4+ — CID 53291776

IUPAC3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N(C)Cc3c(=O)o[nH][n+]3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H20N4O4/c1-14-8-10-15(11-9-14)24-19(26)12-17(20(24)27)23(2)13-18-21(28)29-22-25(18)16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3/p+1
InChIKeyOLHHFLSXUAJFDD-UHFFFAOYSA-O
MW393.42 g/mol
LogP1.32
Rot. Bonds5

About 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione

3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 53291776) has the molecular formula C21H21N4O4+ and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID53291776
Molecular FormulaC21H21N4O4+
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(N(C)Cc3c(=O)o[nH][n+]3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H20N4O4/c1-14-8-10-15(11-9-14)24-19(26)12-17(20(24)27)23(2)13-18-21(28)29-22-25(18)16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3/p+1
InChIKeyOLHHFLSXUAJFDD-UHFFFAOYSA-O
XLogP1.32
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291624
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291656
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
(3S)-3-[benzyl(cyclopropyl)amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 51514997
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
N-methyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]-2-phenylacetamide
CID 53289832
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23860826
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 53291776) is 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(N(C)Cc3c(=O)o[nH][n+]3-c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is OLHHFLSXUAJFDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O4/c1-14-8-10-15(11-9-14)24-19(26)12-17(20(24)27)23(2)13-18-21(28)29-22-25(18)16-6-4-3-5-7-16/h3-11,17H,12-13H2,1-2H3/p+1.
What are the key properties of 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 393.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 53291776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).