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

C16H14ClN3O2 — CID 661653

IUPAC1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c17-12-1-3-13(4-2-12)20-15(21)9-14(16(20)22)19-10-11-5-7-18-8-6-11/h1-8,14,19H,9-10H2
InChIKeyMBCWRIQQZQGSLH-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.16
Rot. Bonds4

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

1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione (PubChem CID 661653) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
PubChem CID661653
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2/c17-12-1-3-13(4-2-12)20-15(21)9-14(16(20)22)19-10-11-5-7-18-8-6-11/h1-8,14,19H,9-10H2
InChIKeyMBCWRIQQZQGSLH-UHFFFAOYSA-N
XLogP2.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione (CID 661653) is 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione is O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
The InChIKey is MBCWRIQQZQGSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-12-1-3-13(4-2-12)20-15(21)9-14(16(20)22)19-10-11-5-7-18-8-6-11/h1-8,14,19H,9-10H2.
What are the key properties of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione?
1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione has a molecular weight of 315.76 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 661653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).