N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide

C17H22N4O3 — CID 95343146

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide (PubChem CID 95343146) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
• PubChem CID: 95343146
• Molecular Formula: C17H22N4O3
• Molecular Weight: 330.39 g/mol
• Exact Mass: 330.17
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
• SMILES: C[C@H](Cn1cccn1)NCC(=O)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C17H22N4O3/c1-13(11-21-8-4-7-20-21)18-10-17(22)19-9-14-12-23-15-5-2-3-6-16(15)24-14/h2-8,13-14,18H,9-12H2,1H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: AHXMNRWSCDWYRZ-KGLIPLIRSA-N
• XLogP: 0.82
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.39
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide (CID 95343146) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide is C[C@H](Cn1cccn1)NCC(=O)NC[C@H]1COc2ccccc2O1.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide?

The InChIKey is AHXMNRWSCDWYRZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-13(11-21-8-4-7-20-21)18-10-17(22)19-9-14-12-23-15-5-2-3-6-16(15)24-14/h2-8,13-14,18H,9-12H2,1H3,(H,19,22)/t13-,14+/m1/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide has a molecular weight of 330.39 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide is sourced from PubChem (CID 95343146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).