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

C26H26ClN3O4 — CID 46069876

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

2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46069876) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 46069876
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: COc1cc(CN2CCCN(c3ccccc3NC(=O)c3ccccc3Cl)C2=O)cc(OC)c1
• InChI: InChI=1S/C26H26ClN3O4/c1-33-19-14-18(15-20(16-19)34-2)17-29-12-7-13-30(26(29)32)24-11-6-5-10-23(24)28-25(31)21-8-3-4-9-22(21)27/h3-6,8-11,14-16H,7,12-13,17H2,1-2H3,(H,28,31)
• InChIKey: WWXORFBHQVJIIA-UHFFFAOYSA-N
• XLogP: 5.44
• 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	479.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 46069876) is 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is COc1cc(CN2CCCN(c3ccccc3NC(=O)c3ccccc3Cl)C2=O)cc(OC)c1.

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

The InChIKey is WWXORFBHQVJIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-33-19-14-18(15-20(16-19)34-2)17-29-12-7-13-30(26(29)32)24-11-6-5-10-23(24)28-25(31)21-8-3-4-9-22(21)27/h3-6,8-11,14-16H,7,12-13,17H2,1-2H3,(H,28,31).

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

2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 479.96 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46069876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).