1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione

C21H30FN3O3 — CID 11502029

IUPAC1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
SMILESCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C(C)C(C)(C)C2=O)CC1
InChIInChI=1S/C21H30FN3O3/c1-15-19(26)25(20(27)21(15,2)3)9-5-8-23-10-12-24(13-11-23)17-14-16(22)6-7-18(17)28-4/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyLIEDKMXZOMVBSE-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.38
Rot. Bonds6

About 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione

1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione (PubChem CID 11502029) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
PubChem CID11502029
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
SMILESCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C(C)C(C)(C)C2=O)CC1
InChIInChI=1S/C21H30FN3O3/c1-15-19(26)25(20(27)21(15,2)3)9-5-8-23-10-12-24(13-11-23)17-14-16(22)6-7-18(17)28-4/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyLIEDKMXZOMVBSE-UHFFFAOYSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 69079694
5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69075403
3-(cyclopropylmethylamino)-1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione;hydrochloride
CID 69439841
1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 70207167
6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 91579538
3,4-diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 69433853
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
CID 69080468
3-[cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
CID 11374596
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione (CID 11502029) is 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione is COc1ccc(F)cc1N1CCN(CCCN2C(=O)C(C)C(C)(C)C2=O)CC1.
What is the InChIKey of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione?
The InChIKey is LIEDKMXZOMVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-15-19(26)25(20(27)21(15,2)3)9-5-8-23-10-12-24(13-11-23)17-14-16(22)6-7-18(17)28-4/h6-7,14-15H,5,8-13H2,1-4H3.
What are the key properties of 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione?
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione has a molecular weight of 391.49 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 11502029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).