1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

C30H29N7O4 — CID 66623321

About 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (PubChem CID 66623321) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
• PubChem CID: 66623321
• Molecular Formula: C30H29N7O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
• SMILES: Cc1ccc(-n2cnc(C(N)=O)c2C(=O)Nc2nc3ccc(OCC(=O)NCCc4ccccc4)cc3[nH]2)c(C)c1
• InChI: InChI=1S/C30H29N7O4/c1-18-8-11-24(19(2)14-18)37-17-33-26(28(31)39)27(37)29(40)36-30-34-22-10-9-21(15-23(22)35-30)41-16-25(38)32-13-12-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16H2,1-2H3,(H2,31,39)(H,32,38)(H2,34,35,36,40)
• InChIKey: QXKIWLILYUZZRV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

The IUPAC name of 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (CID 66623321) is 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

The canonical SMILES for 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is Cc1ccc(-n2cnc(C(N)=O)c2C(=O)Nc2nc3ccc(OCC(=O)NCCc4ccccc4)cc3[nH]2)c(C)c1.

What is the InChIKey of 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

The InChIKey is QXKIWLILYUZZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O4/c1-18-8-11-24(19(2)14-18)37-17-33-26(28(31)39)27(37)29(40)36-30-34-22-10-9-21(15-23(22)35-30)41-16-25(38)32-13-12-20-6-4-3-5-7-20/h3-11,14-15,17H,12-13,16H2,1-2H3,(H2,31,39)(H,32,38)(H2,34,35,36,40).

What are the key properties of 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide has a molecular weight of 551.61 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-5-N-[6-[2-oxo-2-(2-phenylethylamino)ethoxy]-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).