2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C24H30N2O5 — CID 56549327

About 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 56549327) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 56549327
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(OC)c(C2CCCN2C(=O)CNC(C)(C)c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C24H30N2O5/c1-24(2,16-7-9-21-22(12-16)31-15-30-21)25-14-23(27)26-11-5-6-19(26)18-13-17(28-3)8-10-20(18)29-4/h7-10,12-13,19,25H,5-6,11,14-15H2,1-4H3
• InChIKey: AXMSKDPWYHHFGA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 56549327) is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CNC(C)(C)c2ccc3c(c2)OCO3)c1.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The InChIKey is AXMSKDPWYHHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-24(2,16-7-9-21-22(12-16)31-15-30-21)25-14-23(27)26-11-5-6-19(26)18-13-17(28-3)8-10-20(18)29-4/h7-10,12-13,19,25H,5-6,11,14-15H2,1-4H3.

What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 426.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56549327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).