5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide

C29H27N7O4 — CID 66623193

About 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide

5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide (PubChem CID 66623193) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide
• PubChem CID: 66623193
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide
• SMILES: Cc1ccc(-n2cnc(C(N)=O)c2C(=O)Nc2nc3ccc(OCC(=O)NCc4ccccc4)cc3[nH]2)c(C)c1
• InChI: InChI=1S/C29H27N7O4/c1-17-8-11-23(18(2)12-17)36-16-32-25(27(30)38)26(36)28(39)35-29-33-21-10-9-20(13-22(21)34-29)40-15-24(37)31-14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H2,30,38)(H,31,37)(H2,33,34,35,39)
• InChIKey: ALSMDWHNDDZMKC-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide (CID 66623193) is 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide.

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

The canonical SMILES for 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide is Cc1ccc(-n2cnc(C(N)=O)c2C(=O)Nc2nc3ccc(OCC(=O)NCc4ccccc4)cc3[nH]2)c(C)c1.

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

The InChIKey is ALSMDWHNDDZMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-17-8-11-23(18(2)12-17)36-16-32-25(27(30)38)26(36)28(39)35-29-33-21-10-9-20(13-22(21)34-29)40-15-24(37)31-14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H2,30,38)(H,31,37)(H2,33,34,35,39).

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

5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide has a molecular weight of 537.58 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).