3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione

C25H31N3O5 — CID 134139917

About 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione

3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione (PubChem CID 134139917) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione
• PubChem CID: 134139917
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione
• SMILES: COc1cc(CN(C)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CN(C)C1=O
• InChI: InChI=1S/C25H31N3O5/c1-17(19-6-8-21-20(14-19)9-11-32-21)26(2)15-18-5-7-22(23(13-18)31-4)33-12-10-28-24(29)16-27(3)25(28)30/h5-8,13-14,17H,9-12,15-16H2,1-4H3
• InChIKey: NJVQAWSOVXFONW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione?

The IUPAC name of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione (CID 134139917) is 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione is COc1cc(CN(C)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CN(C)C1=O.

What is the InChIKey of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione?

The InChIKey is NJVQAWSOVXFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17(19-6-8-21-20(14-19)9-11-32-21)26(2)15-18-5-7-22(23(13-18)31-4)33-12-10-28-24(29)16-27(3)25(28)30/h5-8,13-14,17H,9-12,15-16H2,1-4H3.

What are the key properties of 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione?

3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]ethyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 134139917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).