N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide

C26H26ClN3O3 — CID 46070655

About N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide

N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide (PubChem CID 46070655) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
• PubChem CID: 46070655
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(Cl)cc3)C2=O)c1
• InChI: InChI=1S/C26H26ClN3O3/c1-18-7-12-24(23(15-18)28-25(31)20-5-3-6-22(16-20)33-2)30-14-4-13-29(26(30)32)17-19-8-10-21(27)11-9-19/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,28,31)
• InChIKey: ZIVFPPPYGPBRMY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide?

The IUPAC name of N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide (CID 46070655) is N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide?

The canonical SMILES for N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(Cl)cc3)C2=O)c1.

What is the InChIKey of N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide?

The InChIKey is ZIVFPPPYGPBRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-18-7-12-24(23(15-18)28-25(31)20-5-3-6-22(16-20)33-2)30-14-4-13-29(26(30)32)17-19-8-10-21(27)11-9-19/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,28,31).

What are the key properties of N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide?

N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide has a molecular weight of 463.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 46070655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).