N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

C25H29BrN4O2 — CID 17031362

About N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (PubChem CID 17031362) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 17031362
• Molecular Formula: C25H29BrN4O2
• Molecular Weight: 497.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
• SMILES: O=C(Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21)Nc1ccc(Br)cc1
• InChI: InChI=1S/C25H29BrN4O2/c26-19-12-14-20(15-13-19)28-24(31)17-30-22-10-5-4-9-21(22)29-23(30)11-6-16-27-25(32)18-7-2-1-3-8-18/h4-5,9-10,12-15,18H,1-3,6-8,11,16-17H2,(H,27,32)(H,28,31)
• InChIKey: JERURKSMWVARRC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide (CID 17031362) is N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is O=C(Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21)Nc1ccc(Br)cc1.

What is the InChIKey of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

The InChIKey is JERURKSMWVARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c26-19-12-14-20(15-13-19)28-24(31)17-30-22-10-5-4-9-21(22)29-23(30)11-6-16-27-25(32)18-7-2-1-3-8-18/h4-5,9-10,12-15,18H,1-3,6-8,11,16-17H2,(H,27,32)(H,28,31).

What are the key properties of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide?

N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide has a molecular weight of 497.44 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 17031362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).