N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

C29H39FN6O — CID 20886844

About N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (PubChem CID 20886844) has the molecular formula C29H39FN6O and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 20886844
• Molecular Formula: C29H39FN6O
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.32
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
• SMILES: CCN1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)CC1
• InChI: InChI=1S/C29H39FN6O/c1-2-33-17-19-34(20-18-33)14-6-13-31-28(37)24-11-15-35(16-12-24)29-32-26-9-3-4-10-27(26)36(29)22-23-7-5-8-25(30)21-23/h3-5,7-10,21,24H,2,6,11-20,22H2,1H3,(H,31,37)
• InChIKey: CGFZTYGGNNFIRA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 56.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (CID 20886844) is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is CCN1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)CC1.

What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

The InChIKey is CGFZTYGGNNFIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O/c1-2-33-17-19-34(20-18-33)14-6-13-31-28(37)24-11-15-35(16-12-24)29-32-26-9-3-4-10-27(26)36(29)22-23-7-5-8-25(30)21-23/h3-5,7-10,21,24H,2,6,11-20,22H2,1H3,(H,31,37).

What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20886844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).