N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C26H24ClN3O3 — CID 135850117

About N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 135850117) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• PubChem CID: 135850117
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• SMILES: Cc1cc(Cl)cc(C)c1OCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H24ClN3O3/c1-17-12-20(27)13-18(2)25(17)33-16-24(31)30(14-19-8-4-3-5-9-19)15-23-28-22-11-7-6-10-21(22)26(32)29-23/h3-13H,14-16H2,1-2H3,(H,28,29,32)
• InChIKey: VKWHGDKUKVIZJM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 135850117) is N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is Cc1cc(Cl)cc(C)c1OCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The InChIKey is VKWHGDKUKVIZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-17-12-20(27)13-18(2)25(17)33-16-24(31)30(14-19-8-4-3-5-9-19)15-23-28-22-11-7-6-10-21(22)26(32)29-23/h3-13H,14-16H2,1-2H3,(H,28,29,32).

What are the key properties of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 461.95 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 135850117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).