1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione

C22H22Br2N4O3 — CID 21109755

About 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione

1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 21109755) has the molecular formula C22H22Br2N4O3 and a molecular weight of 550.25 g/mol. Its IUPAC name is 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 21109755
• Molecular Formula: C22H22Br2N4O3
• Molecular Weight: 550.25 g/mol
• Exact Mass: 548.01
• IUPAC Name: 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: Nc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1Br
• InChI: InChI=1S/C22H22Br2N4O3/c23-15-11-13(12-16(24)21(15)25)19(29)5-6-20(30)27-9-7-14(8-10-27)28-18-4-2-1-3-17(18)26-22(28)31/h1-4,11-12,14H,5-10,25H2,(H,26,31)
• InChIKey: QRAXIAJGUKONND-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 101.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.25
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione (CID 21109755) is 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione is Nc1c(Br)cc(C(=O)CCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1Br.

What is the InChIKey of 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is QRAXIAJGUKONND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N4O3/c23-15-11-13(12-16(24)21(15)25)19(29)5-6-20(30)27-9-7-14(8-10-27)28-18-4-2-1-3-17(18)26-22(28)31/h1-4,11-12,14H,5-10,25H2,(H,26,31).

What are the key properties of 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione?

1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 550.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-3,5-dibromophenyl)-4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 21109755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).