2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H24FN3O4 — CID 9368541

About 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 9368541) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 9368541
• Molecular Formula: C22H24FN3O4
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCc1ccc(F)cc1
• InChI: InChI=1S/C22H24FN3O4/c23-17-7-5-16(6-8-17)13-24-21(27)14-25-9-11-26(12-10-25)22(28)20-15-29-18-3-1-2-4-19(18)30-20/h1-8,20H,9-15H2,(H,24,27)/t20-/m0/s1
• InChIKey: CQTNFTPFIGFRRC-FQEVSTJZSA-N
• XLogP: 1.43
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 9368541) is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCc1ccc(F)cc1.

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

The InChIKey is CQTNFTPFIGFRRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-17-7-5-16(6-8-17)13-24-21(27)14-25-9-11-26(12-10-25)22(28)20-15-29-18-3-1-2-4-19(18)30-20/h1-8,20H,9-15H2,(H,24,27)/t20-/m0/s1.

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

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 413.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 9368541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).