N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide

C23H23N3O7 — CID 166207049

About N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide (PubChem CID 166207049) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide
• PubChem CID: 166207049
• Molecular Formula: C23H23N3O7
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide
• SMILES: O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCC(O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O7/c27-17(14-31-18-6-7-19-20(10-18)33-15-32-19)11-24-21(28)13-26-22(29)8-9-25(23(26)30)12-16-4-2-1-3-5-16/h1-10,17,27H,11-15H2,(H,24,28)
• InChIKey: ULBAWKAWCBKEBM-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide?

The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide (CID 166207049) is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide is O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCC(O)COc1ccc2c(c1)OCO2.

What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide?

The InChIKey is ULBAWKAWCBKEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/c27-17(14-31-18-6-7-19-20(10-18)33-15-32-19)11-24-21(28)13-26-22(29)8-9-25(23(26)30)12-16-4-2-1-3-5-16/h1-10,17,27H,11-15H2,(H,24,28).

What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide?

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide has a molecular weight of 453.45 g/mol, XLogP of 0.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 166207049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).