N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C21H21N5O5 — CID 135616506

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135616506) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135616506
• Molecular Formula: C21H21N5O5
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.15
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H21N5O5/c1-26(11-18-23-15-5-3-2-4-14(15)20(28)24-18)12-19(27)25-21(29)22-13-6-7-16-17(10-13)31-9-8-30-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,24,28)(H2,22,25,27,29)
• InChIKey: ZEXBYYKXVAVIFQ-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135616506) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is ZEXBYYKXVAVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-26(11-18-23-15-5-3-2-4-14(15)20(28)24-18)12-19(27)25-21(29)22-13-6-7-16-17(10-13)31-9-8-30-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,24,28)(H2,22,25,27,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 423.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135616506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).