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

C22H21N4O5+ — CID 53291624

IUPAC1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)CC(N(C)Cc3c(=O)o[nH][n+]3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H20N4O5/c1-14(27)15-8-10-16(11-9-15)25-20(28)12-18(21(25)29)24(2)13-19-22(30)31-23-26(19)17-6-4-3-5-7-17/h3-11,18H,12-13H2,1-2H3/p+1
InChIKeyBRPBNAYBBYOHKK-UHFFFAOYSA-O
MW421.43 g/mol
LogP1.21
Rot. Bonds6

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

1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione (PubChem CID 53291624) has the molecular formula C22H21N4O5+ and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
PubChem CID53291624
Molecular FormulaC22H21N4O5+
Molecular Weight421.43 g/mol
Exact Mass421.15
IUPAC Name1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)CC(N(C)Cc3c(=O)o[nH][n+]3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H20N4O5/c1-14(27)15-8-10-16(11-9-15)25-20(28)12-18(21(25)29)24(2)13-19-22(30)31-23-26(19)17-6-4-3-5-7-17/h3-11,18H,12-13H2,1-2H3/p+1
InChIKeyBRPBNAYBBYOHKK-UHFFFAOYSA-O
XLogP1.21
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 53291776
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
4-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827252
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 3710802
4-[3-(N-ethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827253
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 53295799

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione (CID 53291624) is 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)CC(N(C)Cc3c(=O)o[nH][n+]3-c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
The InChIKey is BRPBNAYBBYOHKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N4O5/c1-14(27)15-8-10-16(11-9-15)25-20(28)12-18(21(25)29)24(2)13-19-22(30)31-23-26(19)17-6-4-3-5-7-17/h3-11,18H,12-13H2,1-2H3/p+1.
What are the key properties of 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione?
1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione has a molecular weight of 421.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 53291624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).