N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide

C26H24N4O2 — CID 46070002

About N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide

N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide (PubChem CID 46070002) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide
• PubChem CID: 46070002
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1cccc(N2CCCN(Cc3ccccc3C#N)C2=O)c1
• InChI: InChI=1S/C26H24N4O2/c1-19-8-2-5-13-24(19)25(31)28-22-11-6-12-23(16-22)30-15-7-14-29(26(30)32)18-21-10-4-3-9-20(21)17-27/h2-6,8-13,16H,7,14-15,18H2,1H3,(H,28,31)
• InChIKey: VYOZXZCKGPIGRX-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide?

The IUPAC name of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide (CID 46070002) is N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(N2CCCN(Cc3ccccc3C#N)C2=O)c1.

What is the InChIKey of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide?

The InChIKey is VYOZXZCKGPIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-19-8-2-5-13-24(19)25(31)28-22-11-6-12-23(16-22)30-15-7-14-29(26(30)32)18-21-10-4-3-9-20(21)17-27/h2-6,8-13,16H,7,14-15,18H2,1H3,(H,28,31).

What are the key properties of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide?

N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 46070002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).