N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide

C28H32N4O6 — CID 22257893

About N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide

N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide (PubChem CID 22257893) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
• PubChem CID: 22257893
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
• SMILES: COc1ccc(-c2cnc(OCC(=O)NC(Cc3ccc4c(c3)OCO4)C3CCCNC3)nc2)cc1OC
• InChI: InChI=1S/C28H32N4O6/c1-34-23-8-6-19(12-25(23)35-2)21-14-30-28(31-15-21)36-16-27(33)32-22(20-4-3-9-29-13-20)10-18-5-7-24-26(11-18)38-17-37-24/h5-8,11-12,14-15,20,22,29H,3-4,9-10,13,16-17H2,1-2H3,(H,32,33)
• InChIKey: UGZADJPAGODNJA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide (CID 22257893) is N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide is COc1ccc(-c2cnc(OCC(=O)NC(Cc3ccc4c(c3)OCO4)C3CCCNC3)nc2)cc1OC.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?

The InChIKey is UGZADJPAGODNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-34-23-8-6-19(12-25(23)35-2)21-14-30-28(31-15-21)36-16-27(33)32-22(20-4-3-9-29-13-20)10-18-5-7-24-26(11-18)38-17-37-24/h5-8,11-12,14-15,20,22,29H,3-4,9-10,13,16-17H2,1-2H3,(H,32,33).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide?

N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide has a molecular weight of 520.59 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide is sourced from PubChem (CID 22257893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).