1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

C22H22N3O3+ — CID 9236040

IUPAC1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C(=O)N(C[NH+]3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-16-7-9-19(10-8-16)25-21(27)20(26)24(22(25)28)15-23-13-11-18(12-14-23)17-5-3-2-4-6-17/h2-11H,12-15H2,1H3/p+1
InChIKeyTYULEBMWQJPSEX-UHFFFAOYSA-O
MW376.44 g/mol
LogP1.62
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 9236040) has the molecular formula C22H22N3O3+ and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID9236040
Molecular FormulaC22H22N3O3+
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C(=O)N(C[NH+]3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-16-7-9-19(10-8-16)25-21(27)20(26)24(22(25)28)15-23-13-11-18(12-14-23)17-5-3-2-4-6-17/h2-11H,12-15H2,1H3/p+1
InChIKeyTYULEBMWQJPSEX-UHFFFAOYSA-O
XLogP1.62
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione (CID 9236040) is 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione is Cc1ccc(N2C(=O)C(=O)N(C[NH+]3CC=C(c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is TYULEBMWQJPSEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O3/c1-16-7-9-19(10-8-16)25-21(27)20(26)24(22(25)28)15-23-13-11-18(12-14-23)17-5-3-2-4-6-17/h2-11H,12-15H2,1H3/p+1.
What are the key properties of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 376.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9236040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).