N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine

C38H49FN8O — CID 22094761

About N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine

N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine (PubChem CID 22094761) has the molecular formula C38H49FN8O and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
• PubChem CID: 22094761
• Molecular Formula: C38H49FN8O
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.40
• IUPAC Name: N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
• SMILES: CCOCCn1c(N2CCN(CCCCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)nc2ccccc21
• InChI: InChI=1S/C38H49FN8O/c1-2-48-28-27-46-35-11-5-4-10-34(35)42-38(46)45-25-23-44(24-26-45)20-8-7-19-43-21-17-32(18-22-43)40-37-41-33-9-3-6-12-36(33)47(37)29-30-13-15-31(39)16-14-30/h3-6,9-16,32H,2,7-8,17-29H2,1H3,(H,40,41)
• InChIKey: MSXWXVGFFCAZDS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 66.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?

The IUPAC name of N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine (CID 22094761) is N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine.

What is the SMILES notation for N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?

The canonical SMILES for N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine is CCOCCn1c(N2CCN(CCCCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)nc2ccccc21.

What is the InChIKey of N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?

The InChIKey is MSXWXVGFFCAZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN8O/c1-2-48-28-27-46-35-11-5-4-10-34(35)42-38(46)45-25-23-44(24-26-45)20-8-7-19-43-21-17-32(18-22-43)40-37-41-33-9-3-6-12-36(33)47(37)29-30-13-15-31(39)16-14-30/h3-6,9-16,32H,2,7-8,17-29H2,1H3,(H,40,41).

What are the key properties of N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?

N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine has a molecular weight of 652.86 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperazin-1-yl]butyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 22094761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).