3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide

C25H31N3O7S — CID 18758354

About 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide

3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide (PubChem CID 18758354) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
• PubChem CID: 18758354
• Molecular Formula: C25H31N3O7S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
• SMILES: CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCN(C)C)c3C2=O)ccc1OC
• InChI: InChI=1S/C25H31N3O7S/c1-6-35-21-14-16(10-11-20(21)34-4)19(15-36(5,32)33)28-24(30)17-8-7-9-18(23(17)25(28)31)26-22(29)12-13-27(2)3/h7-11,14,19H,6,12-13,15H2,1-5H3,(H,26,29)
• InChIKey: RKODPUVUBAWGBM-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide?

The IUPAC name of 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide (CID 18758354) is 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide?

The canonical SMILES for 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCN(C)C)c3C2=O)ccc1OC.

What is the InChIKey of 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide?

The InChIKey is RKODPUVUBAWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-6-35-21-14-16(10-11-20(21)34-4)19(15-36(5,32)33)28-24(30)17-8-7-9-18(23(17)25(28)31)26-22(29)12-13-27(2)3/h7-11,14,19H,6,12-13,15H2,1-5H3,(H,26,29).

What are the key properties of 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide?

3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide has a molecular weight of 517.60 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide is sourced from PubChem (CID 18758354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).