N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide

C27H29N3O4 — CID 42868943

About N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide

N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide (PubChem CID 42868943) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
• PubChem CID: 42868943
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
• SMILES: COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccccc3)C2=O)cc(OC)c1
• InChI: InChI=1S/C27H29N3O4/c1-19-10-11-25(24(14-19)28-26(31)21-8-5-4-6-9-21)30-13-7-12-29(27(30)32)18-20-15-22(33-2)17-23(16-20)34-3/h4-6,8-11,14-17H,7,12-13,18H2,1-3H3,(H,28,31)
• InChIKey: OXUXYPPSCDIMGM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide (CID 42868943) is N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide.

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

The canonical SMILES for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide is COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccccc3)C2=O)cc(OC)c1.

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

The InChIKey is OXUXYPPSCDIMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-10-11-25(24(14-19)28-26(31)21-8-5-4-6-9-21)30-13-7-12-29(27(30)32)18-20-15-22(33-2)17-23(16-20)34-3/h4-6,8-11,14-17H,7,12-13,18H2,1-3H3,(H,28,31).

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

N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide is sourced from PubChem (CID 42868943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).