2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide

C24H21N3O5 — CID 40972413

About 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide

2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide (PubChem CID 40972413) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 40972413
• Molecular Formula: C24H21N3O5
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.15
• IUPAC Name: 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C24H21N3O5/c25-22(28)13-30-17-8-6-16(7-9-17)23-26-19-4-2-1-3-18(19)24(29)27(23)12-15-5-10-20-21(11-15)32-14-31-20/h1-11,23,26H,12-14H2,(H2,25,28)/t23-/m1/s1
• InChIKey: SYZQRIRDIQROON-HSZRJFAPSA-N
• XLogP: 3.05
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide (CID 40972413) is 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide is NC(=O)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide?

The InChIKey is SYZQRIRDIQROON-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21N3O5/c25-22(28)13-30-17-8-6-16(7-9-17)23-26-19-4-2-1-3-18(19)24(29)27(23)12-15-5-10-20-21(11-15)32-14-31-20/h1-11,23,26H,12-14H2,(H2,25,28)/t23-/m1/s1.

What are the key properties of 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide?

2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide has a molecular weight of 431.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 40972413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).