4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

C25H24ClN3O2 — CID 42849031

About 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 42849031) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 42849031
• Molecular Formula: C25H24ClN3O2
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.16
• IUPAC Name: 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: Cc1ccc(CN2CCCN(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C2=O)cc1
• InChI: InChI=1S/C25H24ClN3O2/c1-18-3-5-19(6-4-18)17-28-15-2-16-29(25(28)31)23-13-11-22(12-14-23)27-24(30)20-7-9-21(26)10-8-20/h3-14H,2,15-17H2,1H3,(H,27,30)
• InChIKey: CLPSKETVJGGVNN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 42849031) is 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(CN2CCCN(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C2=O)cc1.

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

The InChIKey is CLPSKETVJGGVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-18-3-5-19(6-4-18)17-28-15-2-16-29(25(28)31)23-13-11-22(12-14-23)27-24(30)20-7-9-21(26)10-8-20/h3-14H,2,15-17H2,1H3,(H,27,30).

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

4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 433.94 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 42849031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).