N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide

C29H31BrN4O2 — CID 16983452

About N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide (PubChem CID 16983452) has the molecular formula C29H31BrN4O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide
• PubChem CID: 16983452
• Molecular Formula: C29H31BrN4O2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)c2cccc(Br)c2)nc2ccccc21
• InChI: InChI=1S/C29H31BrN4O2/c1-21(2)33(19-22-10-4-3-5-11-22)28(35)20-34-26-15-7-6-14-25(26)32-27(34)16-9-17-31-29(36)23-12-8-13-24(30)18-23/h3-8,10-15,18,21H,9,16-17,19-20H2,1-2H3,(H,31,36)
• InChIKey: SJYLGDJIKJQITH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide?

The IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide (CID 16983452) is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide.

What is the SMILES notation for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide?

The canonical SMILES for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide is CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)c2cccc(Br)c2)nc2ccccc21.

What is the InChIKey of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide?

The InChIKey is SJYLGDJIKJQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O2/c1-21(2)33(19-22-10-4-3-5-11-22)28(35)20-34-26-15-7-6-14-25(26)32-27(34)16-9-17-31-29(36)23-12-8-13-24(30)18-23/h3-8,10-15,18,21H,9,16-17,19-20H2,1-2H3,(H,31,36).

What are the key properties of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide?

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide has a molecular weight of 547.50 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-bromobenzamide is sourced from PubChem (CID 16983452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).