2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide

C21H32N3O4+ — CID 9104009

About 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 9104009) has the molecular formula C21H32N3O4+ and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
• PubChem CID: 9104009
• Molecular Formula: C21H32N3O4+
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.24
• IUPAC Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
• SMILES: CC(C)N(C(=O)C[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)C(C)C
• InChI: InChI=1S/C21H31N3O4/c1-15(2)24(16(3)4)20(25)13-22-9-11-23(12-10-22)21(26)19-14-27-17-7-5-6-8-18(17)28-19/h5-8,15-16,19H,9-14H2,1-4H3/p+1/t19-/m1/s1
• InChIKey: MXNDTZNNMGMLOT-LJQANCHMSA-O
• XLogP: 0.20
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.50
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide (CID 9104009) is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide.

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

The canonical SMILES for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)C[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)C(C)C.

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

The InChIKey is MXNDTZNNMGMLOT-LJQANCHMSA-O. The full InChI is InChI=1S/C21H31N3O4/c1-15(2)24(16(3)4)20(25)13-22-9-11-23(12-10-22)21(26)19-14-27-17-7-5-6-8-18(17)28-19/h5-8,15-16,19H,9-14H2,1-4H3/p+1/t19-/m1/s1.

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

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 390.50 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 9104009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).