1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione

C19H27N3O3 — CID 2869017

IUPAC1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)CC(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C19H27N3O3/c1-3-4-13-25-16-7-5-15(6-8-16)22-18(23)14-17(19(22)24)21-11-9-20(2)10-12-21/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyBLRQKAWTQRVZLE-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.74
Rot. Bonds6

About 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione

1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 2869017) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID2869017
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)CC(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C19H27N3O3/c1-3-4-13-25-16-7-5-15(6-8-16)22-18(23)14-17(19(22)24)21-11-9-20(2)10-12-21/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyBLRQKAWTQRVZLE-UHFFFAOYSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963
(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 7456194
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
1-(4-hexoxyphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2850054

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 2869017) is 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione is CCCCOc1ccc(N2C(=O)CC(N3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is BLRQKAWTQRVZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-4-13-25-16-7-5-15(6-8-16)22-18(23)14-17(19(22)24)21-11-9-20(2)10-12-21/h5-8,17H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 345.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2869017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).