4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide

C22H25FN2O4 — CID 60520260

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide (PubChem CID 60520260) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
• PubChem CID: 60520260
• Molecular Formula: C22H25FN2O4
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.18
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
• SMILES: CN(C)C(CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1
• InChI: InChI=1S/C22H25FN2O4/c1-25(2)18(15-4-3-5-17(23)12-15)14-24-22(27)9-7-19(26)16-6-8-20-21(13-16)29-11-10-28-20/h3-6,8,12-13,18H,7,9-11,14H2,1-2H3,(H,24,27)
• InChIKey: AAYSFXHPHBWVGE-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide (CID 60520260) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide is CN(C)C(CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide?

The InChIKey is AAYSFXHPHBWVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-25(2)18(15-4-3-5-17(23)12-15)14-24-22(27)9-7-19(26)16-6-8-20-21(13-16)29-11-10-28-20/h3-6,8,12-13,18H,7,9-11,14H2,1-2H3,(H,24,27).

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide?

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide has a molecular weight of 400.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 60520260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).