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

C37H51ClN4O3 — CID 59699089

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

3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 59699089) has the molecular formula C37H51ClN4O3 and a molecular weight of 635.29 g/mol. Its IUPAC name is 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
• PubChem CID: 59699089
• Molecular Formula: C37H51ClN4O3
• Molecular Weight: 635.29 g/mol
• Exact Mass: 634.36
• IUPAC Name: 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
• SMILES: CCCCn1c(-c2ccc(Oc3cccc(Cl)c3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21
• InChI: InChI=1S/C37H51ClN4O3/c1-6-11-23-42-34-27-33(43-24-13-21-40(7-2)8-3)28-35(44-25-14-22-41(9-4)10-5)36(34)39-37(42)29-17-19-31(20-18-29)45-32-16-12-15-30(38)26-32/h12,15-20,26-28H,6-11,13-14,21-25H2,1-5H3
• InChIKey: RRLXFDLHVUBTTQ-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.29
LogP ≤ 5	9.17
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-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 59699089) is 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

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

The canonical SMILES for 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(Oc3cccc(Cl)c3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21.

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

The InChIKey is RRLXFDLHVUBTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51ClN4O3/c1-6-11-23-42-34-27-33(43-24-13-21-40(7-2)8-3)28-35(44-25-14-22-41(9-4)10-5)36(34)39-37(42)29-17-19-31(20-18-29)45-32-16-12-15-30(38)26-32/h12,15-20,26-28H,6-11,13-14,21-25H2,1-5H3.

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

3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 635.29 g/mol, XLogP of 9.17, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).