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

C23H26N3O5+ — CID 9285347

IUPAC1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C23H25N3O5/c1-30-17-10-11-20(31-2)18(13-17)19-9-6-12-24(19)15-26-22(28)21(27)25(23(26)29)14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyWZTXBHXXAGFBPH-IBGZPJMESA-O
MW424.48 g/mol
LogP1.37
Rot. Bonds7

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

1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione (PubChem CID 9285347) has the molecular formula C23H26N3O5+ and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
PubChem CID9285347
Molecular FormulaC23H26N3O5+
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(OC)c([C@@H]2CCC[NH+]2CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C23H25N3O5/c1-30-17-10-11-20(31-2)18(13-17)19-9-6-12-24(19)15-26-22(28)21(27)25(23(26)29)14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3/p+1/t19-/m0/s1
InChIKeyWZTXBHXXAGFBPH-IBGZPJMESA-O
XLogP1.37
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 ≤ 51.37
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

1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]isoindole-1,3-dione
CID 9285221
1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9285207
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
(5S,9S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11944302
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
N-[(3-chlorophenyl)methyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833785
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione (CID 9285347) is 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione is COc1ccc(OC)c([C@@H]2CCC[NH+]2CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
The InChIKey is WZTXBHXXAGFBPH-IBGZPJMESA-O. The full InChI is InChI=1S/C23H25N3O5/c1-30-17-10-11-20(31-2)18(13-17)19-9-6-12-24(19)15-26-22(28)21(27)25(23(26)29)14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione?
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione has a molecular weight of 424.48 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9285347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).