4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide

C26H26ClN3O3 — CID 50813814

About 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide

4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 50813814) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide
• PubChem CID: 50813814
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide
• SMILES: COc1cccc(CNC(=O)c2ccc(N3CCCN(Cc4ccc(Cl)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C26H26ClN3O3/c1-33-24-5-2-4-20(16-24)17-28-25(31)21-8-12-23(13-9-21)30-15-3-14-29(26(30)32)18-19-6-10-22(27)11-7-19/h2,4-13,16H,3,14-15,17-18H2,1H3,(H,28,31)
• InChIKey: CBPAQSGXYIJGNY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide?

The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 50813814) is 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CNC(=O)c2ccc(N3CCCN(Cc4ccc(Cl)cc4)C3=O)cc2)c1.

What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide?

The InChIKey is CBPAQSGXYIJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-33-24-5-2-4-20(16-24)17-28-25(31)21-8-12-23(13-9-21)30-15-3-14-29(26(30)32)18-19-6-10-22(27)11-7-19/h2,4-13,16H,3,14-15,17-18H2,1H3,(H,28,31).

What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide?

4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 463.97 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 50813814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).