3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione

C21H23FN2O5 — CID 4224838

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(NCCc3ccc(OC)c(OC)c3)C2=O)cc1F
InChIInChI=1S/C21H23FN2O5/c1-27-17-7-5-14(11-15(17)22)24-20(25)12-16(21(24)26)23-9-8-13-4-6-18(28-2)19(10-13)29-3/h4-7,10-11,16,23H,8-9,12H2,1-3H3
InChIKeyUSVVKKQSLBQCRF-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.32
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione

3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 4224838) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID4224838
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(NCCc3ccc(OC)c(OC)c3)C2=O)cc1F
InChIInChI=1S/C21H23FN2O5/c1-27-17-7-5-14(11-15(17)22)24-20(25)12-16(21(24)26)23-9-8-13-4-6-18(28-2)19(10-13)29-3/h4-7,10-11,16,23H,8-9,12H2,1-3H3
InChIKeyUSVVKKQSLBQCRF-UHFFFAOYSA-N
XLogP2.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2877150
(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 98130898
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4206873
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
(3S)-3-[2-(4-methoxyphenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 742571
3-[2-(4-chlorophenyl)ethylamino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2877398
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
CID 42891162
2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
1-(4-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]pyrrolidine-2,5-dione
CID 2927944
(3R)-3-[2-(2-methoxyphenyl)ethylamino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 822039
4-[2-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 7318799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione (CID 4224838) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(NCCc3ccc(OC)c(OC)c3)C2=O)cc1F.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is USVVKKQSLBQCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-27-17-7-5-14(11-15(17)22)24-20(25)12-16(21(24)26)23-9-8-13-4-6-18(28-2)19(10-13)29-3/h4-7,10-11,16,23H,8-9,12H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 402.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4224838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).