1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C29H37N3O4 — CID 3320169

About 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3320169) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3320169
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H37N3O4/c1-6-31(7-2)15-8-16-32-26(20-9-12-23(13-10-20)30(4)5)25(28(34)29(32)35)27(33)21-11-14-24-22(18-21)17-19(3)36-24/h9-14,18-19,26,33H,6-8,15-17H2,1-5H3
• InChIKey: XYDVECJAAGFXGT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 3320169) is 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1ccc(N(C)C)cc1.

What is the InChIKey of 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is XYDVECJAAGFXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-6-31(7-2)15-8-16-32-26(20-9-12-23(13-10-20)30(4)5)25(28(34)29(32)35)27(33)21-11-14-24-22(18-21)17-19(3)36-24/h9-14,18-19,26,33H,6-8,15-17H2,1-5H3.

What are the key properties of 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 491.63 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3320169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).