2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide

C21H26N2O3S — CID 5159046

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide (PubChem CID 5159046) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
• PubChem CID: 5159046
• Molecular Formula: C21H26N2O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
• SMILES: CCN(c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1)C(C)C
• InChI: InChI=1S/C21H26N2O3S/c1-4-23(15(2)3)17-7-5-16(6-8-17)22-21(24)14-27-18-9-10-19-20(13-18)26-12-11-25-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,22,24)
• InChIKey: AMKHQMZYUHQEAD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide (CID 5159046) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide is CCN(c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1)C(C)C.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

The InChIKey is AMKHQMZYUHQEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-23(15(2)3)17-7-5-16(6-8-17)22-21(24)14-27-18-9-10-19-20(13-18)26-12-11-25-19/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,22,24).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide?

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 5159046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).