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

C19H26N3O5+ — CID 9285421

IUPAC1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(C[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)C1=O
InChIInChI=1S/C19H25N3O5/c1-4-9-21-17(23)18(24)22(19(21)25)12-20-10-5-6-15(20)14-11-13(26-2)7-8-16(14)27-3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyVTJIMDZSZDYIJG-OAHLLOKOSA-O
MW376.43 g/mol
LogP0.58
Rot. Bonds7

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

1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione (PubChem CID 9285421) has the molecular formula C19H26N3O5+ and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
PubChem CID9285421
Molecular FormulaC19H26N3O5+
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(C[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)C1=O
InChIInChI=1S/C19H25N3O5/c1-4-9-21-17(23)18(24)22(19(21)25)12-20-10-5-6-15(20)14-11-13(26-2)7-8-16(14)27-3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyVTJIMDZSZDYIJG-OAHLLOKOSA-O
XLogP0.58
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.58
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-benzyl-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9285347
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
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-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285285
(5S)-3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 11938559
(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
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9285389
1-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8833597
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione (CID 9285421) is 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(C[NH+]2CCC[C@@H]2c2cc(OC)ccc2OC)C1=O.
What is the InChIKey of 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
The InChIKey is VTJIMDZSZDYIJG-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H25N3O5/c1-4-9-21-17(23)18(24)22(19(21)25)12-20-10-5-6-15(20)14-11-13(26-2)7-8-16(14)27-3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione?
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione has a molecular weight of 376.43 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9285421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).