1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione

C23H26N3O5+ — CID 9324892

IUPAC1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
SMILESCCOc1ccc([C@@H]2CCC[NH+]2CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-3-31-19-10-6-16(7-11-19)20-5-4-14-24(20)15-25-21(27)22(28)26(23(25)29)17-8-12-18(30-2)13-9-17/h6-13,20H,3-5,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyXVLFPFGRRGXUJD-FQEVSTJZSA-O
MW424.48 g/mol
LogP1.77
Rot. Bonds7

About 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione

1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione (PubChem CID 9324892) has the molecular formula C23H26N3O5+ and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
PubChem CID9324892
Molecular FormulaC23H26N3O5+
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
SMILESCCOc1ccc([C@@H]2CCC[NH+]2CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-3-31-19-10-6-16(7-11-19)20-5-4-14-24(20)15-25-21(27)22(28)26(23(25)29)17-8-12-18(30-2)13-9-17/h6-13,20H,3-5,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyXVLFPFGRRGXUJD-FQEVSTJZSA-O
XLogP1.77
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9236291
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321727
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
1-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9193558
1-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888512
1-[2-(4-fluorophenoxy)ethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7491794
4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3840497
(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313350
ethyl (3S)-1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidine-3-carboxylate
CID 9193739
(2S,6S,7S,9R,13S,14S)-4,11-bis(4-ethoxyphenyl)-7,14-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124775614

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione (CID 9324892) is 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione is CCOc1ccc([C@@H]2CCC[NH+]2CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione?
The InChIKey is XVLFPFGRRGXUJD-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H25N3O5/c1-3-31-19-10-6-16(7-11-19)20-5-4-14-24(20)15-25-21(27)22(28)26(23(25)29)17-8-12-18(30-2)13-9-17/h6-13,20H,3-5,14-15H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione?
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione has a molecular weight of 424.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 9324892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).