N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26N2O5 — CID 133239444

About N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239444) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133239444
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1OC
• InChI: InChI=1S/C26H26N2O5/c1-31-22-13-12-19(14-23(22)32-2)15-25(29)28-17-24(33-21-11-7-6-10-20(21)28)26(30)27-16-18-8-4-3-5-9-18/h3-14,24H,15-17H2,1-2H3,(H,27,30)
• InChIKey: PZEJLJOIZKNXFS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239444) is N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1OC.

What is the InChIKey of N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PZEJLJOIZKNXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-22-13-12-19(14-23(22)32-2)15-25(29)28-17-24(33-21-11-7-6-10-20(21)28)26(30)27-16-18-8-4-3-5-9-18/h3-14,24H,15-17H2,1-2H3,(H,27,30).

What are the key properties of N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).