2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide

C23H28N3O4+ — CID 9368358

About 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 9368358) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 9368358
• Molecular Formula: C23H28N3O4+
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.21
• IUPAC Name: 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(NC(=O)C[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1
• InChI: InChI=1S/C23H27N3O4/c1-16-11-17(2)13-18(12-16)24-22(27)14-25-7-9-26(10-8-25)23(28)21-15-29-19-5-3-4-6-20(19)30-21/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1
• InChIKey: YNCCUNWNYITAGK-NRFANRHFSA-O
• XLogP: 0.81
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide (CID 9368358) is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)C[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1.

What is the InChIKey of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?

The InChIKey is YNCCUNWNYITAGK-NRFANRHFSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-16-11-17(2)13-18(12-16)24-22(27)14-25-7-9-26(10-8-25)23(28)21-15-29-19-5-3-4-6-20(19)30-21/h3-6,11-13,21H,7-10,14-15H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1.

What are the key properties of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide?

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 410.49 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 9368358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).