N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide

C22H24N6O3 — CID 122169438

About N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide

N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (PubChem CID 122169438) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
• PubChem CID: 122169438
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
• SMILES: CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21
• InChI: InChI=1S/C22H24N6O3/c1-27(2)9-10-28-13-23-17-11-14(7-8-19(17)28)24-20(29)12-18-22(31)25-16-6-4-3-5-15(16)21(30)26-18/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)
• InChIKey: RSTYGXDUMYJSLV-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?

The IUPAC name of N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide (CID 122169438) is N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide.

What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?

The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is CN(C)CCn1cnc2cc(NC(=O)CC3NC(=O)c4ccccc4NC3=O)ccc21.

What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?

The InChIKey is RSTYGXDUMYJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-27(2)9-10-28-13-23-17-11-14(7-8-19(17)28)24-20(29)12-18-22(31)25-16-6-4-3-5-15(16)21(30)26-18/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,24,29)(H,25,31)(H,26,30).

What are the key properties of N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide?

N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide has a molecular weight of 420.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide is sourced from PubChem (CID 122169438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).