N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C29H25ClN6O4 — CID 21325704

About N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 21325704) has the molecular formula C29H25ClN6O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 21325704
• Molecular Formula: C29H25ClN6O4
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.16
• IUPAC Name: N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
• SMILES: CN(C)Cc1nnc(CNC(=O)CN2C(=O)c3ccccc3C2=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
• InChI: InChI=1S/C29H25ClN6O4/c1-34(2)16-25-33-32-24(15-31-26(37)17-35-28(39)20-10-6-7-11-21(20)29(35)40)36(25)23-13-12-19(30)14-22(23)27(38)18-8-4-3-5-9-18/h3-14H,15-17H2,1-2H3,(H,31,37)
• InChIKey: KNNWPEFDCPCORI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 21325704) is N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CN(C)Cc1nnc(CNC(=O)CN2C(=O)c3ccccc3C2=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.

What is the InChIKey of N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is KNNWPEFDCPCORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O4/c1-34(2)16-25-33-32-24(15-31-26(37)17-35-28(39)20-10-6-7-11-21(20)29(35)40)36(25)23-13-12-19(30)14-22(23)27(38)18-8-4-3-5-9-18/h3-14H,15-17H2,1-2H3,(H,31,37).

What are the key properties of N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?

N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 557.01 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 21325704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).