1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione

C20H23N3O3 — CID 2869035

IUPAC1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1
InChIInChI=1S/C20H23N3O3/c1-2-3-12-26-17-6-4-16(5-7-17)23-19(24)13-18(20(23)25)22-14-15-8-10-21-11-9-15/h4-11,18,22H,2-3,12-14H2,1H3
InChIKeyTZHPSZIZGIRPJN-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.68
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione

1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione (PubChem CID 2869035) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
PubChem CID2869035
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1
InChIInChI=1S/C20H23N3O3/c1-2-3-12-26-17-6-4-16(5-7-17)23-19(24)13-18(20(23)25)22-14-15-8-10-21-11-9-15/h4-11,18,22H,2-3,12-14H2,1H3
InChIKeyTZHPSZIZGIRPJN-UHFFFAOYSA-N
XLogP2.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione (CID 2869035) is 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione is CCCCOc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
The InChIKey is TZHPSZIZGIRPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-3-12-26-17-6-4-16(5-7-17)23-19(24)13-18(20(23)25)22-14-15-8-10-21-11-9-15/h4-11,18,22H,2-3,12-14H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione has a molecular weight of 353.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 2869035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).