3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide

C22H27N3O2 — CID 50813895

About 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide

3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide (PubChem CID 50813895) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 50813895
• Molecular Formula: C22H27N3O2
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.21
• IUPAC Name: 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(CN2CCCN(c3cccc(C(=O)NC(C)C)c3)C2=O)cc1
• InChI: InChI=1S/C22H27N3O2/c1-16(2)23-21(26)19-6-4-7-20(14-19)25-13-5-12-24(22(25)27)15-18-10-8-17(3)9-11-18/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H,23,26)
• InChIKey: ZWMNIVWBDHLXEA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide (CID 50813895) is 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide is Cc1ccc(CN2CCCN(c3cccc(C(=O)NC(C)C)c3)C2=O)cc1.

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

The InChIKey is ZWMNIVWBDHLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16(2)23-21(26)19-6-4-7-20(14-19)25-13-5-12-24(22(25)27)15-18-10-8-17(3)9-11-18/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H,23,26).

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

3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 365.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 50813895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).