5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide

C22H20ClN3O5 — CID 46417722

About 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide

5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 46417722) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide
• PubChem CID: 46417722
• Molecular Formula: C22H20ClN3O5
• Molecular Weight: 441.87 g/mol
• Exact Mass: 441.11
• IUPAC Name: 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2cccc(Cl)c2)on1
• InChI: InChI=1S/C22H20ClN3O5/c1-2-26(13-21(27)24-16-6-7-18-20(11-16)30-9-8-29-18)22(28)17-12-19(31-25-17)14-4-3-5-15(23)10-14/h3-7,10-12H,2,8-9,13H2,1H3,(H,24,27)
• InChIKey: AHQAZYRCDYLXLS-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.87
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide (CID 46417722) is 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2cccc(Cl)c2)on1.

What is the InChIKey of 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide?

The InChIKey is AHQAZYRCDYLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-2-26(13-21(27)24-16-6-7-18-20(11-16)30-9-8-29-18)22(28)17-12-19(31-25-17)14-4-3-5-15(23)10-14/h3-7,10-12H,2,8-9,13H2,1H3,(H,24,27).

What are the key properties of 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide?

5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 441.87 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46417722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).