3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

C32H38ClN3O2 — CID 59699189

About 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699189) has the molecular formula C32H38ClN3O2 and a molecular weight of 532.13 g/mol. Its IUPAC name is 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699189
• Molecular Formula: C32H38ClN3O2
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.27
• IUPAC Name: 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cn1-c1ccc(OCCCN(CC)CC)cc1
• InChI: InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-29(17-11-25)38-30-18-12-26(33)13-19-30)24-36(32)27-14-20-28(21-15-27)37-23-8-22-35(5-2)6-3/h10-21,24H,4-9,22-23H2,1-3H3
• InChIKey: PWGADFKSBNBILW-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699189) is 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cn1-c1ccc(OCCCN(CC)CC)cc1.

What is the InChIKey of 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is PWGADFKSBNBILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-29(17-11-25)38-30-18-12-26(33)13-19-30)24-36(32)27-14-20-28(21-15-27)37-23-8-22-35(5-2)6-3/h10-21,24H,4-9,22-23H2,1-3H3.

What are the key properties of 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 532.13 g/mol, XLogP of 8.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).