N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide

C34H39BrN4O2 — CID 16990704

About N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide

N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide (PubChem CID 16990704) has the molecular formula C34H39BrN4O2 and a molecular weight of 615.62 g/mol. Its IUPAC name is N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide
• PubChem CID: 16990704
• Molecular Formula: C34H39BrN4O2
• Molecular Weight: 615.62 g/mol
• Exact Mass: 614.23
• IUPAC Name: N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide
• SMILES: O=C(NCCCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1)c1cccc(Br)c1
• InChI: InChI=1S/C34H39BrN4O2/c35-28-16-12-15-27(23-28)34(41)36-22-11-3-8-21-32-37-30-19-9-10-20-31(30)39(32)25-33(40)38(29-17-6-2-7-18-29)24-26-13-4-1-5-14-26/h1,4-5,9-10,12-16,19-20,23,29H,2-3,6-8,11,17-18,21-22,24-25H2,(H,36,41)
• InChIKey: VAPROUYNRKLDKY-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	7.30
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-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide?

The IUPAC name of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide (CID 16990704) is N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide.

What is the SMILES notation for N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide?

The canonical SMILES for N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide is O=C(NCCCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1)c1cccc(Br)c1.

What is the InChIKey of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide?

The InChIKey is VAPROUYNRKLDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrN4O2/c35-28-16-12-15-27(23-28)34(41)36-22-11-3-8-21-32-37-30-19-9-10-20-31(30)39(32)25-33(40)38(29-17-6-2-7-18-29)24-26-13-4-1-5-14-26/h1,4-5,9-10,12-16,19-20,23,29H,2-3,6-8,11,17-18,21-22,24-25H2,(H,36,41).

What are the key properties of N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide?

N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide has a molecular weight of 615.62 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-bromobenzamide is sourced from PubChem (CID 16990704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).