3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

C39H55FN4O3 — CID 59699007

About 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 59699007) has the molecular formula C39H55FN4O3 and a molecular weight of 646.89 g/mol. Its IUPAC name is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
• PubChem CID: 59699007
• Molecular Formula: C39H55FN4O3
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.43
• IUPAC Name: 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
• SMILES: CCCCn1c(-c2ccc(OCCc3ccc(F)cc3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21
• InChI: InChI=1S/C39H55FN4O3/c1-6-11-25-44-36-29-35(45-26-12-23-42(7-2)8-3)30-37(47-27-13-24-43(9-4)10-5)38(36)41-39(44)32-16-20-34(21-17-32)46-28-22-31-14-18-33(40)19-15-31/h14-21,29-30H,6-13,22-28H2,1-5H3
• InChIKey: JFPPMASZRMQQIL-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 59699007) is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCCc3ccc(F)cc3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21.

What is the InChIKey of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The InChIKey is JFPPMASZRMQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55FN4O3/c1-6-11-25-44-36-29-35(45-26-12-23-42(7-2)8-3)30-37(47-27-13-24-43(9-4)10-5)38(36)41-39(44)32-16-20-34(21-17-32)46-28-22-31-14-18-33(40)19-15-31/h14-21,29-30H,6-13,22-28H2,1-5H3.

What are the key properties of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 646.89 g/mol, XLogP of 8.49, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).