1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione

C18H24N3O5+ — CID 9285575

IUPAC1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(C[NH+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C18H23N3O5/c1-4-20-16(22)17(23)21(18(20)24)11-19-9-5-6-14(19)13-8-7-12(25-2)10-15(13)26-3/h7-8,10,14H,4-6,9,11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyDEBCBNPFAQCRLO-CQSZACIVSA-O
MW362.41 g/mol
LogP0.19
Rot. Bonds6

About 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione

1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione (PubChem CID 9285575) has the molecular formula C18H24N3O5+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
PubChem CID9285575
Molecular FormulaC18H24N3O5+
Molecular Weight362.41 g/mol
Exact Mass362.17
IUPAC Name1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(C[NH+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C18H23N3O5/c1-4-20-16(22)17(23)21(18(20)24)11-19-9-5-6-14(19)13-8-7-12(25-2)10-15(13)26-3/h7-8,10,14H,4-6,9,11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyDEBCBNPFAQCRLO-CQSZACIVSA-O
XLogP0.19
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.19
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
1-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
3-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285479
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]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
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9285557
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285565
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8856752
5-cyclopropyl-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9285485

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione (CID 9285575) is 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(C[NH+]2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O.
What is the InChIKey of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is DEBCBNPFAQCRLO-CQSZACIVSA-O. The full InChI is InChI=1S/C18H23N3O5/c1-4-20-16(22)17(23)21(18(20)24)11-19-9-5-6-14(19)13-8-7-12(25-2)10-15(13)26-3/h7-8,10,14H,4-6,9,11H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione?
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 362.41 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9285575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).