N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide

C26H22N4O5 — CID 135616497

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide (PubChem CID 135616497) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
• PubChem CID: 135616497
• Molecular Formula: C26H22N4O5
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
• SMILES: O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H22N4O5/c31-24(12-11-23-28-19-7-3-2-6-18(19)26(33)30-23)29-20-8-4-1-5-17(20)25(32)27-14-16-9-10-21-22(13-16)35-15-34-21/h1-10,13H,11-12,14-15H2,(H,27,32)(H,29,31)(H,28,30,33)
• InChIKey: DHQAZTXRVOMTOO-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide (CID 135616497) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide?

The InChIKey is DHQAZTXRVOMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c31-24(12-11-23-28-19-7-3-2-6-18(19)26(33)30-23)29-20-8-4-1-5-17(20)25(32)27-14-16-9-10-21-22(13-16)35-15-34-21/h1-10,13H,11-12,14-15H2,(H,27,32)(H,29,31)(H,28,30,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide has a molecular weight of 470.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 135616497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).