1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide

C22H25BrN2O3 — CID 45136166

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (PubChem CID 45136166) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
• PubChem CID: 45136166
• Molecular Formula: C22H25BrN2O3
• Molecular Weight: 445.36 g/mol
• Exact Mass: 444.10
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
• SMILES: Br.Cc1cccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCC2)c1
• InChI: InChI=1S/C22H24N2O3.BrH/c1-16-5-4-6-18(13-16)24(22-7-2-3-10-23-22)15-19(25)17-8-9-20-21(14-17)27-12-11-26-20;/h4-6,8-9,13-14H,2-3,7,10-12,15H2,1H3;1H
• InChIKey: AFNIUXILQFNQIA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.36
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide (CID 45136166) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is Br.Cc1cccc(N(CC(=O)c2ccc3c(c2)OCCO3)C2=NCCCC2)c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

The InChIKey is AFNIUXILQFNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.BrH/c1-16-5-4-6-18(13-16)24(22-7-2-3-10-23-22)15-19(25)17-8-9-20-21(14-17)27-12-11-26-20;/h4-6,8-9,13-14H,2-3,7,10-12,15H2,1H3;1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide has a molecular weight of 445.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide is sourced from PubChem (CID 45136166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).