2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide

C21H30N4O4 — CID 138621533

About 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide

2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 138621533) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 138621533
• Molecular Formula: C21H30N4O4
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.23
• IUPAC Name: 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1CCN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-,17-/m0/s1
• InChIKey: IFNJWQWFUYFOLA-IRXDYDNUSA-N
• XLogP: 1.12
• TPSA: 65.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide (CID 138621533) is 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.

What is the InChIKey of 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is IFNJWQWFUYFOLA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/t16-,17-/m0/s1.

What are the key properties of 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide?

2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 402.50 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-oxoimidazolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 138621533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).