1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C25H31N3O4 — CID 41138074

About 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 41138074) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 41138074
• Molecular Formula: C25H31N3O4
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.23
• IUPAC Name: 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccccc1N1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C25H31N3O4/c1-30-22-7-3-2-5-21(22)27-13-11-26(12-14-27)18-25(29)28-10-4-6-20(28)19-8-9-23-24(17-19)32-16-15-31-23/h2-3,5,7-9,17,20H,4,6,10-16,18H2,1H3/t20-/m1/s1
• InChIKey: NRFBMZKVGCAWRC-HXUWFJFHSA-N
• XLogP: 2.95
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 41138074) is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is NRFBMZKVGCAWRC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-30-22-7-3-2-5-21(22)27-13-11-26(12-14-27)18-25(29)28-10-4-6-20(28)19-8-9-23-24(17-19)32-16-15-31-23/h2-3,5,7-9,17,20H,4,6,10-16,18H2,1H3/t20-/m1/s1.

What are the key properties of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 437.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41138074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).